Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- Cyclohexane Opt AM1 from scratch -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45641 1.9975 -0.99405 C 0.60729 2.40264 0.03847 C -0.05574 3.19773 1.19167 C -0.65903 4.42346 0.52685 C -1.86395 4.02755 -0.35781 C -1.62385 2.67916 -1.07919 H -0.28737 1.15164 -1.62718 H 1.08295 1.52469 0.42298 H -0.80492 2.62813 1.70076 H -0.99304 5.14665 1.24122 H -2.74676 3.8943 0.23192 H -2.42671 2.24661 -1.63885 H -2.00862 4.82719 -1.05392 H 0.11718 4.84461 -0.07732 H 0.69597 3.4868 1.89613 H 1.33711 3.02766 -0.4323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 estimate D2E/DX2 ! ! R2 R(1,6) 1.3546 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5497 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5193 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,15) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.5463 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(4,14) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.548 estimate D2E/DX2 ! ! R14 R(5,11) 1.07 estimate D2E/DX2 ! ! R15 R(5,13) 1.07 estimate D2E/DX2 ! ! R16 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4048 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7761 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.7874 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.8212 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.44 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.2987 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.1054 estimate D2E/DX2 ! ! A8 A(3,2,16) 108.6338 estimate D2E/DX2 ! ! A9 A(8,2,16) 109.5234 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.9621 estimate D2E/DX2 ! ! A11 A(2,3,9) 112.364 estimate D2E/DX2 ! ! A12 A(2,3,15) 109.1447 estimate D2E/DX2 ! ! A13 A(4,3,9) 111.0779 estimate D2E/DX2 ! ! A14 A(4,3,15) 110.4325 estimate D2E/DX2 ! ! A15 A(9,3,15) 108.8117 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.6825 estimate D2E/DX2 ! ! A17 A(3,4,10) 112.1526 estimate D2E/DX2 ! ! A18 A(3,4,14) 106.0548 estimate D2E/DX2 ! ! A19 A(5,4,10) 108.1659 estimate D2E/DX2 ! ! A20 A(5,4,14) 110.0601 estimate D2E/DX2 ! ! A21 A(10,4,14) 109.7186 estimate D2E/DX2 ! ! A22 A(4,5,6) 111.6392 estimate D2E/DX2 ! ! A23 A(4,5,11) 111.0669 estimate D2E/DX2 ! ! A24 A(4,5,13) 106.6306 estimate D2E/DX2 ! ! A25 A(6,5,11) 106.0422 estimate D2E/DX2 ! ! A26 A(6,5,13) 111.6395 estimate D2E/DX2 ! ! A27 A(11,5,13) 109.8818 estimate D2E/DX2 ! ! A28 A(1,6,5) 122.871 estimate D2E/DX2 ! ! A29 A(1,6,12) 118.4327 estimate D2E/DX2 ! ! A30 A(5,6,12) 118.6524 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 22.0996 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 143.077 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -96.9835 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -155.8501 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -34.8727 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 85.0668 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 11.4081 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -166.1463 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -170.6425 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 11.8032 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -60.7783 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0513 estimate D2E/DX2 ! ! D13 D(1,2,3,15) -179.1562 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 178.6459 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -60.5245 estimate D2E/DX2 ! ! D16 D(8,2,3,15) 60.268 estimate D2E/DX2 ! ! D17 D(16,2,3,4) 58.7122 estimate D2E/DX2 ! ! D18 D(16,2,3,9) 179.5418 estimate D2E/DX2 ! ! D19 D(16,2,3,15) -59.6657 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 69.6113 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -169.4912 estimate D2E/DX2 ! ! D22 D(2,3,4,14) -49.7396 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -52.0625 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 68.835 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -171.4135 estimate D2E/DX2 ! ! D26 D(15,3,4,5) -172.8844 estimate D2E/DX2 ! ! D27 D(15,3,4,10) -51.9869 estimate D2E/DX2 ! ! D28 D(15,3,4,14) 67.7646 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -37.4193 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 80.7065 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -159.5968 estimate D2E/DX2 ! ! D32 D(10,4,5,6) -160.6537 estimate D2E/DX2 ! ! D33 D(10,4,5,11) -42.5279 estimate D2E/DX2 ! ! D34 D(10,4,5,13) 77.1688 estimate D2E/DX2 ! ! D35 D(14,4,5,6) 79.4884 estimate D2E/DX2 ! ! D36 D(14,4,5,11) -162.3858 estimate D2E/DX2 ! ! D37 D(14,4,5,13) -42.6891 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -3.9744 estimate D2E/DX2 ! ! D39 D(4,5,6,12) 173.5748 estimate D2E/DX2 ! ! D40 D(11,5,6,1) -125.0691 estimate D2E/DX2 ! ! D41 D(11,5,6,12) 52.4801 estimate D2E/DX2 ! ! D42 D(13,5,6,1) 115.2765 estimate D2E/DX2 ! ! D43 D(13,5,6,12) -67.1743 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456406 1.997499 -0.994052 2 6 0 0.607293 2.402643 0.038468 3 6 0 -0.055737 3.197732 1.191667 4 6 0 -0.659034 4.423462 0.526845 5 6 0 -1.863954 4.027554 -0.357814 6 6 0 -1.623846 2.679164 -1.079194 7 1 0 -0.287368 1.151642 -1.627181 8 1 0 1.082948 1.524690 0.422981 9 1 0 -0.804921 2.628127 1.700758 10 1 0 -0.993038 5.146651 1.241225 11 1 0 -2.746765 3.894299 0.231922 12 1 0 -2.426708 2.246613 -1.638847 13 1 0 -2.008621 4.827185 -1.053918 14 1 0 0.117183 4.844614 -0.077321 15 1 0 0.695972 3.486797 1.896134 16 1 0 1.337105 3.027664 -0.432299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536780 0.000000 3 C 2.525561 1.549724 0.000000 4 C 2.870450 2.434298 1.519332 0.000000 5 C 2.550905 2.984030 2.521734 1.546350 0.000000 6 C 1.354561 2.510699 2.807968 2.559843 1.547964 7 H 1.070000 2.267114 3.490851 3.934815 3.516786 8 H 2.145027 1.070000 2.164845 3.383514 3.944389 9 H 2.789472 2.192807 1.070000 2.150019 2.705119 10 H 3.898923 3.396655 2.163163 1.070000 2.137241 11 H 3.216615 3.675890 2.940738 2.173847 1.070000 12 H 2.088040 3.470287 3.812865 3.543101 2.264837 13 H 3.228015 3.730244 3.392864 2.117354 1.070000 14 H 3.045565 2.493359 2.086254 1.070000 2.161289 15 H 3.449516 2.152714 1.070000 2.142040 3.453393 16 H 2.143243 1.070000 2.146206 2.617782 3.354417 6 7 8 9 10 6 C 0.000000 7 H 2.102329 0.000000 8 H 3.303948 2.494012 0.000000 9 H 2.898513 3.677370 2.532654 0.000000 10 H 3.445396 4.968483 4.254156 2.567007 0.000000 11 H 2.111048 4.126387 4.507577 2.744345 2.379629 12 H 1.070000 2.403305 4.134004 3.732118 4.331333 13 H 2.182358 4.098897 4.758729 3.724647 2.530049 14 H 2.953659 4.025391 3.493552 2.987417 1.749966 15 H 3.858290 4.339776 2.483907 1.740163 2.456985 16 H 3.050764 2.754290 1.747865 3.049236 3.566561 11 12 13 14 15 11 H 0.000000 12 H 2.513381 0.000000 13 H 1.751719 2.678861 0.000000 14 H 3.033303 3.957190 2.339463 0.000000 15 H 3.845529 4.877015 4.220695 2.464384 0.000000 16 H 4.227321 4.028907 3.849490 2.217099 2.458344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801741 1.257469 0.073169 2 6 0 1.457783 -0.125664 0.208242 3 6 0 0.562540 -1.199459 -0.460447 4 6 0 -0.750175 -1.146356 0.302657 5 6 0 -1.504379 0.169478 0.001071 6 6 0 -0.532043 1.366041 -0.136748 7 1 0 1.407129 2.138863 0.112539 8 1 0 2.421733 -0.109452 -0.255910 9 1 0 0.409772 -1.010720 -1.502532 10 1 0 -1.394141 -1.964234 0.055105 11 1 0 -2.030077 0.107038 -0.928791 12 1 0 -0.923407 2.311915 -0.448287 13 1 0 -2.198356 0.315241 0.802351 14 1 0 -0.491512 -1.191668 1.339932 15 1 0 1.021804 -2.159241 -0.347333 16 1 0 1.564251 -0.366802 1.245265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6706097 4.5929026 2.6023752 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5346404676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111247359765E-01 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.0005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.41875 -1.15951 -1.14925 -0.88815 -0.84801 Alpha occ. eigenvalues -- -0.69113 -0.62110 -0.57369 -0.53737 -0.50956 Alpha occ. eigenvalues -- -0.49952 -0.48388 -0.47550 -0.43479 -0.41956 Alpha occ. eigenvalues -- -0.40964 -0.35005 Alpha virt. eigenvalues -- 0.04669 0.14052 0.14324 0.15018 0.15643 Alpha virt. eigenvalues -- 0.15920 0.17163 0.17487 0.17603 0.18587 Alpha virt. eigenvalues -- 0.18802 0.18878 0.19107 0.19698 0.20285 Alpha virt. eigenvalues -- 0.21276 0.22021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155409 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158872 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.121323 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174297 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876020 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.916547 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.912100 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.921093 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.917057 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879823 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.911504 0.000000 0.000000 0.000000 14 H 0.000000 0.919889 0.000000 0.000000 15 H 0.000000 0.000000 0.922283 0.000000 16 H 0.000000 0.000000 0.000000 0.913746 Mulliken charges: 1 1 C -0.174759 2 C -0.125278 3 C -0.155409 4 C -0.158872 5 C -0.121323 6 C -0.174297 7 H 0.123980 8 H 0.083453 9 H 0.087900 10 H 0.078907 11 H 0.082943 12 H 0.120177 13 H 0.088496 14 H 0.080111 15 H 0.077717 16 H 0.086254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050780 2 C 0.044430 3 C 0.010208 4 C 0.000145 5 C 0.050116 6 C -0.054119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0474 Y= -0.1921 Z= -0.0006 Tot= 0.1978 N-N= 1.455346404676D+02 E-N=-2.463870731933D+02 KE=-2.172102297530D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006839001 0.041446022 0.037385973 2 6 -0.063707301 -0.003093445 -0.010194558 3 6 0.006231556 0.003251140 -0.051861607 4 6 -0.029339513 -0.039596398 -0.007605541 5 6 0.048862357 -0.056914671 -0.004397224 6 6 0.035286034 0.028678693 0.027227893 7 1 0.007766821 -0.017391664 -0.005833636 8 1 0.014200566 -0.028968626 0.011941663 9 1 -0.023221463 -0.020297011 0.013701300 10 1 -0.009825986 0.022708797 0.024866105 11 1 -0.028404527 -0.001679061 0.021562932 12 1 -0.017558792 0.001482298 -0.013402083 13 1 -0.007179950 0.021001984 -0.027365750 14 1 0.022989560 0.020657383 -0.022767763 15 1 0.025172499 0.009536031 0.023460457 16 1 0.025567139 0.019178527 -0.016718161 ------------------------------------------------------------------- Cartesian Forces: Max 0.063707301 RMS 0.025828197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041160978 RMS 0.013096663 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00312 0.00645 0.00955 0.01066 0.01422 Eigenvalues --- 0.03009 0.03263 0.04277 0.04756 0.05037 Eigenvalues --- 0.05315 0.05778 0.06417 0.06805 0.07090 Eigenvalues --- 0.07911 0.08757 0.08974 0.09089 0.11340 Eigenvalues --- 0.11852 0.15984 0.15991 0.18193 0.18638 Eigenvalues --- 0.22001 0.26586 0.27128 0.27393 0.28486 Eigenvalues --- 0.29295 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.51816 RFO step: Lambda=-4.26003238D-02 EMin= 3.12411303D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.04066780 RMS(Int)= 0.00102246 Iteration 2 RMS(Cart)= 0.00088371 RMS(Int)= 0.00017499 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00017499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90409 -0.03585 0.00000 -0.09847 -0.09836 2.80573 R2 2.55975 -0.01914 0.00000 -0.03069 -0.03047 2.52927 R3 2.02201 0.01843 0.00000 0.03976 0.03976 2.06176 R4 2.92855 -0.01269 0.00000 -0.03707 -0.03731 2.89125 R5 2.02201 0.03437 0.00000 0.07416 0.07416 2.09617 R6 2.02201 0.03600 0.00000 0.07766 0.07766 2.09967 R7 2.87112 0.00266 0.00000 0.01295 0.01293 2.88405 R8 2.02201 0.03358 0.00000 0.07245 0.07245 2.09446 R9 2.02201 0.03571 0.00000 0.07704 0.07704 2.09904 R10 2.92218 -0.01449 0.00000 -0.03937 -0.03951 2.88267 R11 2.02201 0.03502 0.00000 0.07555 0.07555 2.09756 R12 2.02201 0.03766 0.00000 0.08126 0.08126 2.10326 R13 2.92523 -0.04116 0.00000 -0.11713 -0.11703 2.80820 R14 2.02201 0.03553 0.00000 0.07665 0.07665 2.09866 R15 2.02201 0.03447 0.00000 0.07437 0.07437 2.09637 R16 2.02201 0.01959 0.00000 0.04226 0.04226 2.06426 A1 2.10146 0.00720 0.00000 0.02614 0.02622 2.12768 A2 2.09049 -0.01055 0.00000 -0.04354 -0.04357 2.04692 A3 2.09068 0.00332 0.00000 0.01743 0.01739 2.10807 A4 1.91674 -0.00680 0.00000 -0.01968 -0.01996 1.89678 A5 1.91009 0.00257 0.00000 0.00417 0.00424 1.91433 A6 1.90762 0.00016 0.00000 -0.00362 -0.00341 1.90421 A7 1.92170 0.00158 0.00000 0.00462 0.00479 1.92649 A8 1.89602 0.00372 0.00000 0.01562 0.01551 1.91152 A9 1.91154 -0.00124 0.00000 -0.00112 -0.00124 1.91031 A10 1.83193 0.00304 0.00000 0.03148 0.03085 1.86279 A11 1.96112 -0.00347 0.00000 -0.03258 -0.03242 1.92870 A12 1.90494 0.00002 0.00000 0.00399 0.00381 1.90874 A13 1.93868 -0.00141 0.00000 -0.01356 -0.01309 1.92558 A14 1.92741 0.00084 0.00000 0.00753 0.00733 1.93474 A15 1.89912 0.00105 0.00000 0.00415 0.00404 1.90317 A16 1.93177 -0.00798 0.00000 -0.01737 -0.01782 1.91396 A17 1.95743 0.00238 0.00000 -0.00205 -0.00196 1.95547 A18 1.85100 0.00482 0.00000 0.03110 0.03121 1.88222 A19 1.88785 0.00406 0.00000 0.01366 0.01392 1.90177 A20 1.92091 -0.00114 0.00000 -0.01657 -0.01636 1.90455 A21 1.91495 -0.00231 0.00000 -0.00956 -0.00968 1.90527 A22 1.94847 0.00060 0.00000 0.00600 0.00570 1.95417 A23 1.93848 0.00027 0.00000 -0.00432 -0.00443 1.93406 A24 1.86106 0.00196 0.00000 0.01851 0.01877 1.87983 A25 1.85078 0.00014 0.00000 0.00989 0.01004 1.86082 A26 1.94848 -0.00286 0.00000 -0.02924 -0.02921 1.91927 A27 1.91780 -0.00019 0.00000 -0.00175 -0.00181 1.91599 A28 2.14450 0.00661 0.00000 0.02049 0.02054 2.16504 A29 2.06704 0.00494 0.00000 0.02654 0.02650 2.09354 A30 2.07087 -0.01161 0.00000 -0.04737 -0.04742 2.02345 D1 0.38571 0.00010 0.00000 0.00279 0.00260 0.38831 D2 2.49717 -0.00060 0.00000 -0.00122 -0.00132 2.49584 D3 -1.69268 -0.00045 0.00000 -0.00226 -0.00234 -1.69502 D4 -2.72010 0.00090 0.00000 0.00138 0.00117 -2.71893 D5 -0.60864 0.00021 0.00000 -0.00264 -0.00275 -0.61139 D6 1.48470 0.00035 0.00000 -0.00368 -0.00377 1.48093 D7 0.19911 -0.00182 0.00000 -0.04207 -0.04247 0.15664 D8 -2.89980 0.00005 0.00000 -0.03133 -0.03149 -2.93129 D9 -2.97827 -0.00291 0.00000 -0.04191 -0.04223 -3.02050 D10 0.20600 -0.00103 0.00000 -0.03116 -0.03124 0.17476 D11 -1.06078 0.00312 0.00000 0.03260 0.03279 -1.02799 D12 1.04809 0.00141 0.00000 0.01807 0.01797 1.06606 D13 -3.12687 0.00049 0.00000 0.00488 0.00493 -3.12194 D14 3.11796 0.00327 0.00000 0.03705 0.03721 -3.12802 D15 -1.05635 0.00156 0.00000 0.02252 0.02239 -1.03396 D16 1.05188 0.00064 0.00000 0.00933 0.00935 1.06122 D17 1.02472 0.00154 0.00000 0.02601 0.02604 1.05076 D18 3.13360 -0.00017 0.00000 0.01148 0.01123 -3.13836 D19 -1.04136 -0.00108 0.00000 -0.00170 -0.00182 -1.04318 D20 1.21495 -0.00328 0.00000 -0.03061 -0.03100 1.18395 D21 -2.95818 -0.00204 0.00000 -0.02672 -0.02699 -2.98517 D22 -0.86812 -0.00046 0.00000 -0.01983 -0.01992 -0.88804 D23 -0.90866 -0.00019 0.00000 -0.00331 -0.00345 -0.91211 D24 1.20140 0.00104 0.00000 0.00058 0.00056 1.20195 D25 -2.99173 0.00263 0.00000 0.00748 0.00763 -2.98410 D26 -3.01740 -0.00114 0.00000 -0.00459 -0.00471 -3.02212 D27 -0.90734 0.00010 0.00000 -0.00070 -0.00070 -0.90805 D28 1.18272 0.00169 0.00000 0.00620 0.00637 1.18908 D29 -0.65309 0.00170 0.00000 0.00622 0.00611 -0.64698 D30 1.40859 0.00245 0.00000 0.01970 0.01954 1.42813 D31 -2.78549 0.00358 0.00000 0.02651 0.02640 -2.75909 D32 -2.80394 0.00113 0.00000 0.01078 0.01081 -2.79313 D33 -0.74225 0.00188 0.00000 0.02427 0.02423 -0.71802 D34 1.34685 0.00301 0.00000 0.03107 0.03110 1.37795 D35 1.38733 0.00213 0.00000 0.02382 0.02382 1.41115 D36 -2.83417 0.00287 0.00000 0.03731 0.03724 -2.79693 D37 -0.74507 0.00400 0.00000 0.04411 0.04411 -0.70096 D38 -0.06937 0.00478 0.00000 0.04889 0.04865 -0.02071 D39 3.02945 0.00329 0.00000 0.03984 0.03972 3.06917 D40 -2.18287 0.00401 0.00000 0.04441 0.04427 -2.13860 D41 0.91595 0.00252 0.00000 0.03537 0.03534 0.95129 D42 2.01195 0.00574 0.00000 0.05668 0.05647 2.06842 D43 -1.17241 0.00425 0.00000 0.04764 0.04754 -1.12487 Item Value Threshold Converged? Maximum Force 0.041161 0.000450 NO RMS Force 0.013097 0.000300 NO Maximum Displacement 0.139653 0.001800 NO RMS Displacement 0.040888 0.001200 NO Predicted change in Energy=-2.364783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451585 2.026866 -0.951956 2 6 0 0.597878 2.386413 0.034843 3 6 0 -0.046505 3.194598 1.162873 4 6 0 -0.674391 4.426745 0.517287 5 6 0 -1.851509 4.004853 -0.356427 6 6 0 -1.592073 2.719618 -1.055828 7 1 0 -0.273009 1.148704 -1.574295 8 1 0 1.063531 1.463845 0.437899 9 1 0 -0.821555 2.592648 1.678016 10 1 0 -1.030005 5.157550 1.273273 11 1 0 -2.764450 3.853645 0.257595 12 1 0 -2.420872 2.320514 -1.644945 13 1 0 -2.027185 4.810951 -1.098052 14 1 0 0.099295 4.908848 -0.121271 15 1 0 0.733060 3.487284 1.898001 16 1 0 1.373479 3.003252 -0.467640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484728 0.000000 3 C 2.449529 1.529982 0.000000 4 C 2.822718 2.452422 1.526175 0.000000 5 C 2.495370 2.961745 2.494559 1.525443 0.000000 6 C 1.338435 2.469104 2.745364 2.496220 1.486034 7 H 1.091038 2.209003 3.424774 3.909140 3.483167 8 H 2.131729 1.109243 2.180201 3.435907 3.947802 9 H 2.715463 2.181133 1.108341 2.175515 2.682179 10 H 3.884250 3.444258 2.198327 1.109978 2.158587 11 H 3.185824 3.675274 2.939574 2.182712 1.110562 12 H 2.108211 3.455269 3.779615 3.487357 2.195781 13 H 3.202341 3.748705 3.412839 2.141725 1.109352 14 H 3.049479 2.575972 2.146843 1.113000 2.162901 15 H 3.414449 2.168306 1.110765 2.184004 3.468475 16 H 2.125735 1.111097 2.170608 2.681451 3.378774 6 7 8 9 10 6 C 0.000000 7 H 2.115776 0.000000 8 H 3.295516 2.436100 0.000000 9 H 2.843189 3.600472 2.523021 0.000000 10 H 3.418208 4.975192 4.327147 2.604994 0.000000 11 H 2.094174 4.108503 4.516314 2.717085 2.395844 12 H 1.092360 2.447743 4.148878 3.697829 4.301079 13 H 2.136534 4.088519 4.807784 3.752461 2.595704 14 H 2.920077 4.048280 3.620838 3.074115 1.811608 15 H 3.836752 4.305575 2.517025 1.807096 2.507683 16 H 3.036595 2.715687 1.812690 3.096871 3.667221 11 12 13 14 15 11 H 0.000000 12 H 2.467427 0.000000 13 H 1.815977 2.579992 0.000000 14 H 3.075391 3.920752 2.342136 0.000000 15 H 3.880429 4.884784 4.283384 2.549502 0.000000 16 H 4.286209 4.031039 3.902525 2.318363 2.498136 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787286 1.214571 0.066012 2 6 0 1.459007 -0.102548 0.201688 3 6 0 0.572209 -1.172971 -0.437553 4 6 0 -0.765005 -1.131668 0.296860 5 6 0 -1.481419 0.178551 -0.014673 6 6 0 -0.534358 1.319060 -0.117685 7 1 0 1.419849 2.103225 0.088876 8 1 0 2.448212 -0.070815 -0.299198 9 1 0 0.425899 -0.962746 -1.515894 10 1 0 -1.422940 -1.979077 0.012131 11 1 0 -2.011211 0.116686 -0.988759 12 1 0 -0.970442 2.277375 -0.408743 13 1 0 -2.212141 0.365253 0.798870 14 1 0 -0.556036 -1.182258 1.388896 15 1 0 1.054961 -2.166916 -0.324317 16 1 0 1.597534 -0.330706 1.280247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8654878 4.5971165 2.6618936 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8518756924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000304 0.002181 -0.001032 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108393691548E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003816423 0.003106956 0.002543887 2 6 -0.012278967 0.001273963 0.002952618 3 6 0.007246874 0.008849957 -0.012853855 4 6 -0.006435886 -0.012241970 0.002402268 5 6 0.011797390 -0.009340896 0.003375544 6 6 0.004013754 0.000521199 -0.000120941 7 1 0.001626950 -0.006568514 -0.001377408 8 1 0.004218622 -0.004965020 0.002699683 9 1 -0.003671556 -0.003437768 0.003608915 10 1 0.000446963 0.002532085 0.004853308 11 1 -0.006720481 0.003682230 0.005590238 12 1 -0.004233617 0.001917417 -0.007712009 13 1 -0.005039398 0.004479323 -0.006238137 14 1 0.002812573 0.005813839 -0.001861590 15 1 0.002357213 0.002117106 0.004010681 16 1 0.007675990 0.002260093 -0.001873203 ------------------------------------------------------------------- Cartesian Forces: Max 0.012853855 RMS 0.005588903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008223203 RMS 0.002750533 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.20D-02 DEPred=-2.36D-02 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.0454D-01 1.0433D+00 Trust test= 9.29D-01 RLast= 3.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00640 0.00991 0.01055 0.01465 Eigenvalues --- 0.03011 0.03237 0.04290 0.04600 0.05043 Eigenvalues --- 0.05322 0.05749 0.06381 0.06910 0.07332 Eigenvalues --- 0.07797 0.08632 0.08991 0.09092 0.11318 Eigenvalues --- 0.11863 0.15973 0.15983 0.18276 0.18809 Eigenvalues --- 0.21997 0.26604 0.27082 0.27948 0.28952 Eigenvalues --- 0.30839 0.35852 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39407 0.52749 RFO step: Lambda=-6.12358114D-03 EMin= 3.10524785D-03 Quartic linear search produced a step of 0.17757. Iteration 1 RMS(Cart)= 0.06216492 RMS(Int)= 0.00246858 Iteration 2 RMS(Cart)= 0.00285515 RMS(Int)= 0.00065026 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00065025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80573 0.00411 -0.01747 0.03105 0.01360 2.81933 R2 2.52927 0.00270 -0.00541 0.00936 0.00407 2.53335 R3 2.06176 0.00634 0.00706 0.01412 0.02118 2.08294 R4 2.89125 -0.00150 -0.00662 -0.00160 -0.00833 2.88292 R5 2.09617 0.00688 0.01317 0.01113 0.02429 2.12046 R6 2.09967 0.00746 0.01379 0.01243 0.02622 2.12589 R7 2.88405 -0.00507 0.00230 -0.01677 -0.01461 2.86944 R8 2.09446 0.00611 0.01287 0.00899 0.02186 2.11632 R9 2.09904 0.00487 0.01368 0.00454 0.01822 2.11726 R10 2.88267 0.00056 -0.00702 0.00633 -0.00069 2.88198 R11 2.09756 0.00483 0.01341 0.00463 0.01804 2.11560 R12 2.10326 0.00554 0.01443 0.00604 0.02047 2.12374 R13 2.80820 0.00248 -0.02078 0.02420 0.00355 2.81175 R14 2.09866 0.00811 0.01361 0.01458 0.02819 2.12685 R15 2.09637 0.00822 0.01320 0.01523 0.02843 2.12480 R16 2.06426 0.00667 0.00750 0.01480 0.02230 2.08656 A1 2.12768 -0.00068 0.00466 0.00572 0.00821 2.13589 A2 2.04692 -0.00135 -0.00774 -0.00924 -0.01633 2.03059 A3 2.10807 0.00203 0.00309 0.00486 0.00859 2.11666 A4 1.89678 0.00100 -0.00354 0.02999 0.02423 1.92101 A5 1.91433 0.00103 0.00075 0.00894 0.01055 1.92489 A6 1.90421 -0.00014 -0.00061 0.00593 0.00563 1.90985 A7 1.92649 -0.00037 0.00085 -0.00983 -0.00882 1.91766 A8 1.91152 -0.00025 0.00275 -0.00483 -0.00169 1.90984 A9 1.91031 -0.00126 -0.00022 -0.02961 -0.03022 1.88008 A10 1.86279 0.00272 0.00548 0.04274 0.04657 1.90936 A11 1.92870 -0.00162 -0.00576 -0.02180 -0.02696 1.90174 A12 1.90874 0.00087 0.00068 0.01982 0.02047 1.92922 A13 1.92558 -0.00133 -0.00232 -0.02015 -0.02197 1.90362 A14 1.93474 -0.00060 0.00130 -0.00409 -0.00354 1.93120 A15 1.90317 -0.00001 0.00072 -0.01543 -0.01496 1.88821 A16 1.91396 0.00128 -0.00316 0.02398 0.01881 1.93277 A17 1.95547 -0.00139 -0.00035 -0.02842 -0.02837 1.92710 A18 1.88222 0.00026 0.00554 0.01188 0.01782 1.90004 A19 1.90177 0.00165 0.00247 0.01590 0.01943 1.92120 A20 1.90455 -0.00096 -0.00290 -0.00154 -0.00444 1.90012 A21 1.90527 -0.00088 -0.00172 -0.02175 -0.02372 1.88155 A22 1.95417 0.00138 0.00101 0.01958 0.01836 1.97253 A23 1.93406 -0.00126 -0.00079 -0.01483 -0.01567 1.91839 A24 1.87983 0.00090 0.00333 0.00928 0.01321 1.89304 A25 1.86082 0.00154 0.00178 0.03447 0.03691 1.89773 A26 1.91927 -0.00106 -0.00519 -0.01537 -0.01998 1.89928 A27 1.91599 -0.00160 -0.00032 -0.03489 -0.03534 1.88065 A28 2.16504 -0.00163 0.00365 -0.00567 -0.00386 2.16118 A29 2.09354 0.00286 0.00471 0.01233 0.01785 2.11140 A30 2.02345 -0.00127 -0.00842 -0.00562 -0.01323 2.01022 D1 0.38831 -0.00061 0.00046 0.00067 0.00115 0.38946 D2 2.49584 0.00018 -0.00023 0.01258 0.01231 2.50816 D3 -1.69502 -0.00082 -0.00042 -0.01457 -0.01484 -1.70987 D4 -2.71893 -0.00069 0.00021 -0.04402 -0.04361 -2.76253 D5 -0.61139 0.00010 -0.00049 -0.03211 -0.03245 -0.64384 D6 1.48093 -0.00090 -0.00067 -0.05926 -0.05961 1.42132 D7 0.15664 -0.00305 -0.00754 -0.10673 -0.11425 0.04239 D8 -2.93129 -0.00223 -0.00559 -0.13073 -0.13659 -3.06788 D9 -3.02050 -0.00304 -0.00750 -0.06076 -0.06779 -3.08829 D10 0.17476 -0.00221 -0.00555 -0.08477 -0.09013 0.08462 D11 -1.02799 0.00206 0.00582 0.08084 0.08764 -0.94036 D12 1.06606 0.00119 0.00319 0.07011 0.07329 1.13935 D13 -3.12194 0.00073 0.00087 0.05008 0.05083 -3.07111 D14 -3.12802 0.00039 0.00661 0.05700 0.06466 -3.06335 D15 -1.03396 -0.00048 0.00398 0.04628 0.05031 -0.98364 D16 1.06122 -0.00095 0.00166 0.02624 0.02786 1.08908 D17 1.05076 0.00234 0.00462 0.10301 0.10822 1.15898 D18 -3.13836 0.00147 0.00199 0.09229 0.09387 -3.04449 D19 -1.04318 0.00100 -0.00032 0.07225 0.07141 -0.97177 D20 1.18395 -0.00239 -0.00550 -0.08113 -0.08724 1.09671 D21 -2.98517 -0.00034 -0.00479 -0.06331 -0.06885 -3.05402 D22 -0.88804 -0.00210 -0.00354 -0.09971 -0.10367 -0.99171 D23 -0.91211 -0.00133 -0.00061 -0.06927 -0.06973 -0.98184 D24 1.20195 0.00072 0.00010 -0.05145 -0.05134 1.15062 D25 -2.98410 -0.00104 0.00135 -0.08786 -0.08616 -3.07026 D26 -3.02212 -0.00004 -0.00084 -0.03377 -0.03480 -3.05691 D27 -0.90805 0.00201 -0.00013 -0.01594 -0.01640 -0.92445 D28 1.18908 0.00025 0.00113 -0.05235 -0.05123 1.13786 D29 -0.64698 0.00054 0.00108 -0.01049 -0.00915 -0.65613 D30 1.42813 0.00255 0.00347 0.03595 0.03930 1.46743 D31 -2.75909 0.00042 0.00469 -0.00960 -0.00463 -2.76372 D32 -2.79313 0.00038 0.00192 -0.00093 0.00109 -2.79203 D33 -0.71802 0.00239 0.00430 0.04551 0.04954 -0.66848 D34 1.37795 0.00025 0.00552 -0.00004 0.00561 1.38356 D35 1.41115 0.00103 0.00423 0.01694 0.02109 1.43224 D36 -2.79693 0.00304 0.00661 0.06338 0.06954 -2.72739 D37 -0.70096 0.00091 0.00783 0.01783 0.02561 -0.67535 D38 -0.02071 0.00231 0.00864 0.10456 0.11354 0.09283 D39 3.06917 0.00163 0.00705 0.12819 0.13557 -3.07844 D40 -2.13860 0.00203 0.00786 0.08862 0.09628 -2.04232 D41 0.95129 0.00136 0.00627 0.11225 0.11831 1.06960 D42 2.06842 0.00362 0.01003 0.11860 0.12844 2.19687 D43 -1.12487 0.00295 0.00844 0.14224 0.15047 -0.97440 Item Value Threshold Converged? Maximum Force 0.008223 0.000450 NO RMS Force 0.002751 0.000300 NO Maximum Displacement 0.280261 0.001800 NO RMS Displacement 0.061843 0.001200 NO Predicted change in Energy=-4.346867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470203 2.000441 -0.946609 2 6 0 0.585855 2.353106 0.046468 3 6 0 -0.003468 3.227421 1.149036 4 6 0 -0.694248 4.427533 0.525959 5 6 0 -1.862409 3.984387 -0.348619 6 6 0 -1.583516 2.731181 -1.100672 7 1 0 -0.283748 1.105018 -1.561745 8 1 0 1.027004 1.422652 0.492281 9 1 0 -0.756061 2.629876 1.724129 10 1 0 -1.054068 5.127757 1.321919 11 1 0 -2.778912 3.828823 0.285834 12 1 0 -2.381806 2.411437 -1.793253 13 1 0 -2.088994 4.805258 -1.082852 14 1 0 0.046507 4.982913 -0.111093 15 1 0 0.797668 3.557432 1.859375 16 1 0 1.414503 2.911099 -0.470785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491923 0.000000 3 C 2.472862 1.525577 0.000000 4 C 2.847706 2.484316 1.518444 0.000000 5 C 2.496372 2.968362 2.504322 1.525078 0.000000 6 C 1.340590 2.482950 2.793562 2.512834 1.487915 7 H 1.102243 2.213658 3.454198 3.945393 3.500659 8 H 2.155429 1.122099 2.179539 3.463113 3.952000 9 H 2.758758 2.166077 1.119906 2.161251 2.712009 10 H 3.907330 3.466239 2.178286 1.119525 2.179772 11 H 3.192496 3.681942 2.968145 2.182185 1.125481 12 H 2.130716 3.492133 3.870321 3.505886 2.197934 13 H 3.241304 3.800426 3.438068 2.162468 1.124397 14 H 3.140098 2.689164 2.161521 1.123833 2.167356 15 H 3.450400 2.186755 1.120406 2.181946 3.483323 16 H 2.146584 1.124973 2.175896 2.782069 3.450366 6 7 8 9 10 6 C 0.000000 7 H 2.132227 0.000000 8 H 3.326343 2.457231 0.000000 9 H 2.945241 3.653114 2.480758 0.000000 10 H 3.448599 5.009126 4.329777 2.547547 0.000000 11 H 2.134523 4.130194 4.507468 2.756464 2.394950 12 H 1.104162 2.482373 4.221534 3.881075 4.341150 13 H 2.134859 4.144880 4.861328 3.793171 2.637802 14 H 2.950684 4.153496 3.741776 3.090136 1.812669 15 H 3.887750 4.346016 2.545354 1.814588 2.486706 16 H 3.068753 2.708538 1.814697 3.099691 3.771102 11 12 13 14 15 11 H 0.000000 12 H 2.547406 0.000000 13 H 1.817337 2.514118 0.000000 14 H 3.077737 3.916485 2.352922 0.000000 15 H 3.916836 4.976349 4.306575 2.545384 0.000000 16 H 4.358832 4.050994 4.029511 2.508626 2.495572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756664 1.247423 0.037570 2 6 0 1.472200 -0.054090 0.178657 3 6 0 0.614312 -1.186093 -0.378103 4 6 0 -0.752386 -1.155085 0.282841 5 6 0 -1.481137 0.144056 -0.044298 6 6 0 -0.576000 1.324257 -0.086062 7 1 0 1.383407 2.154051 0.050164 8 1 0 2.454697 -0.018566 -0.362217 9 1 0 0.490516 -1.039997 -1.481516 10 1 0 -1.365035 -2.032621 -0.045680 11 1 0 -2.001243 0.052092 -1.038149 12 1 0 -1.075767 2.293658 -0.258305 13 1 0 -2.268118 0.318041 0.739704 14 1 0 -0.619167 -1.226588 1.396457 15 1 0 1.112105 -2.175676 -0.210064 16 1 0 1.686690 -0.247197 1.265978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7950808 4.5782384 2.6043552 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2389381072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.003503 0.002258 -0.012972 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.149114630054E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565160 0.003910566 0.001691515 2 6 -0.005589040 0.001645799 0.000219489 3 6 0.001172429 0.000199051 -0.005017891 4 6 -0.001159621 -0.004029457 -0.002725881 5 6 0.003651667 -0.001142091 0.001162907 6 6 0.002133587 -0.001214772 0.002267572 7 1 -0.000279683 0.000637355 0.002064925 8 1 -0.000811623 0.000775465 -0.000733075 9 1 0.000452428 -0.000223429 0.001822876 10 1 -0.000341952 -0.000757977 -0.000372555 11 1 0.001563990 0.000505297 -0.000820062 12 1 0.002271796 0.001915184 -0.000311839 13 1 -0.001433689 -0.000820368 0.000659614 14 1 -0.000860166 0.000328421 0.001504105 15 1 -0.000596869 -0.000198774 -0.001728769 16 1 -0.000738414 -0.001530270 0.000317070 ------------------------------------------------------------------- Cartesian Forces: Max 0.005589040 RMS 0.001865994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006519423 RMS 0.001418586 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.07D-03 DEPred=-4.35D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5434D+00 Trust test= 9.37D-01 RLast= 5.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00601 0.00970 0.01021 0.01409 Eigenvalues --- 0.02985 0.03098 0.04086 0.04353 0.04983 Eigenvalues --- 0.05265 0.05665 0.06096 0.07153 0.07774 Eigenvalues --- 0.08006 0.08872 0.09090 0.09307 0.11574 Eigenvalues --- 0.12075 0.15864 0.16004 0.18489 0.18943 Eigenvalues --- 0.21968 0.26031 0.26977 0.27983 0.28493 Eigenvalues --- 0.34664 0.36690 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38880 Eigenvalues --- 0.39206 0.54472 RFO step: Lambda=-1.70653813D-03 EMin= 3.09045992D-03 Quartic linear search produced a step of 0.22249. Iteration 1 RMS(Cart)= 0.05025567 RMS(Int)= 0.00145294 Iteration 2 RMS(Cart)= 0.00167890 RMS(Int)= 0.00041324 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00041324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81933 -0.00652 0.00302 -0.02527 -0.02224 2.79708 R2 2.53335 -0.00502 0.00091 -0.01211 -0.01112 2.52223 R3 2.08294 -0.00172 0.00471 -0.00713 -0.00242 2.08052 R4 2.88292 -0.00541 -0.00185 -0.01945 -0.02141 2.86151 R5 2.12046 -0.00125 0.00541 -0.00629 -0.00088 2.11958 R6 2.12589 -0.00145 0.00583 -0.00706 -0.00122 2.12467 R7 2.86944 -0.00336 -0.00325 -0.00928 -0.01256 2.85688 R8 2.11632 0.00075 0.00486 0.00022 0.00508 2.12140 R9 2.11726 -0.00158 0.00405 -0.00703 -0.00298 2.11428 R10 2.88198 -0.00489 -0.00015 -0.02084 -0.02102 2.86096 R11 2.11560 -0.00063 0.00401 -0.00399 0.00003 2.11562 R12 2.12374 -0.00126 0.00455 -0.00618 -0.00163 2.12211 R13 2.81175 -0.00347 0.00079 -0.01675 -0.01588 2.79587 R14 2.12685 -0.00181 0.00627 -0.00828 -0.00201 2.12484 R15 2.12480 -0.00074 0.00633 -0.00489 0.00144 2.12624 R16 2.08656 -0.00200 0.00496 -0.00812 -0.00316 2.08340 A1 2.13589 0.00041 0.00183 0.00594 0.00643 2.14232 A2 2.03059 -0.00087 -0.00363 -0.00658 -0.00965 2.02095 A3 2.11666 0.00046 0.00191 0.00071 0.00318 2.11984 A4 1.92101 0.00044 0.00539 0.01677 0.02065 1.94166 A5 1.92489 -0.00002 0.00235 -0.00583 -0.00303 1.92185 A6 1.90985 -0.00083 0.00125 -0.01014 -0.00866 1.90118 A7 1.91766 -0.00016 -0.00196 -0.00079 -0.00238 1.91529 A8 1.90984 0.00070 -0.00038 0.00365 0.00356 1.91340 A9 1.88008 -0.00013 -0.00672 -0.00414 -0.01111 1.86897 A10 1.90936 -0.00004 0.01036 0.01156 0.02061 1.92997 A11 1.90174 0.00003 -0.00600 0.00746 0.00156 1.90331 A12 1.92922 -0.00004 0.00456 -0.01250 -0.00751 1.92171 A13 1.90362 0.00022 -0.00489 0.00866 0.00395 1.90757 A14 1.93120 0.00007 -0.00079 -0.00872 -0.00932 1.92188 A15 1.88821 -0.00024 -0.00333 -0.00613 -0.00967 1.87854 A16 1.93277 0.00011 0.00419 0.00693 0.00980 1.94257 A17 1.92710 -0.00014 -0.00631 -0.00719 -0.01311 1.91399 A18 1.90004 0.00021 0.00397 0.00645 0.01059 1.91064 A19 1.92120 0.00003 0.00432 -0.00953 -0.00459 1.91661 A20 1.90012 -0.00006 -0.00099 0.00666 0.00563 1.90574 A21 1.88155 -0.00016 -0.00528 -0.00321 -0.00861 1.87294 A22 1.97253 -0.00074 0.00409 -0.00268 0.00002 1.97255 A23 1.91839 0.00031 -0.00349 -0.00361 -0.00688 1.91151 A24 1.89304 0.00060 0.00294 0.01080 0.01414 1.90718 A25 1.89773 0.00021 0.00821 -0.00318 0.00542 1.90316 A26 1.89928 0.00022 -0.00445 0.00543 0.00135 1.90063 A27 1.88065 -0.00060 -0.00786 -0.00693 -0.01489 1.86576 A28 2.16118 0.00028 -0.00086 0.00018 -0.00195 2.15923 A29 2.11140 0.00009 0.00397 0.00043 0.00491 2.11631 A30 2.01022 -0.00037 -0.00294 -0.00017 -0.00260 2.00762 D1 0.38946 0.00008 0.00026 -0.03058 -0.03051 0.35896 D2 2.50816 0.00015 0.00274 -0.02438 -0.02181 2.48635 D3 -1.70987 -0.00054 -0.00330 -0.03912 -0.04229 -1.75216 D4 -2.76253 0.00037 -0.00970 -0.02345 -0.03328 -2.79582 D5 -0.64384 0.00044 -0.00722 -0.01725 -0.02459 -0.66843 D6 1.42132 -0.00024 -0.01326 -0.03199 -0.04507 1.37625 D7 0.04239 -0.00037 -0.02542 -0.02625 -0.05175 -0.00936 D8 -3.06788 -0.00057 -0.03039 -0.04441 -0.07497 3.14033 D9 -3.08829 -0.00068 -0.01508 -0.03368 -0.04875 -3.13704 D10 0.08462 -0.00088 -0.02005 -0.05184 -0.07197 0.01266 D11 -0.94036 0.00049 0.01950 0.05657 0.07638 -0.86398 D12 1.13935 0.00075 0.01631 0.07833 0.09462 1.23397 D13 -3.07111 0.00045 0.01131 0.06795 0.07934 -2.99177 D14 -3.06335 0.00034 0.01439 0.05347 0.06817 -2.99518 D15 -0.98364 0.00060 0.01119 0.07523 0.08641 -0.89723 D16 1.08908 0.00030 0.00620 0.06484 0.07114 1.16022 D17 1.15898 0.00018 0.02408 0.05679 0.08097 1.23996 D18 -3.04449 0.00044 0.02089 0.07855 0.09921 -2.94528 D19 -0.97177 0.00014 0.01589 0.06816 0.08394 -0.88783 D20 1.09671 -0.00043 -0.01941 -0.02604 -0.04577 1.05094 D21 -3.05402 -0.00041 -0.01532 -0.03830 -0.05393 -3.10794 D22 -0.99171 -0.00056 -0.02307 -0.04252 -0.06575 -1.05746 D23 -0.98184 -0.00057 -0.01551 -0.04709 -0.06261 -1.04446 D24 1.15062 -0.00055 -0.01142 -0.05935 -0.07077 1.07985 D25 -3.07026 -0.00070 -0.01917 -0.06357 -0.08259 3.13033 D26 -3.05691 -0.00046 -0.00774 -0.03968 -0.04764 -3.10455 D27 -0.92445 -0.00044 -0.00365 -0.05194 -0.05580 -0.98025 D28 1.13786 -0.00058 -0.01140 -0.05616 -0.06762 1.07024 D29 -0.65613 0.00003 -0.00204 -0.02982 -0.03168 -0.68781 D30 1.46743 0.00001 0.00874 -0.03836 -0.02966 1.43777 D31 -2.76372 -0.00018 -0.00103 -0.04245 -0.04333 -2.80705 D32 -2.79203 0.00011 0.00024 -0.01892 -0.01855 -2.81059 D33 -0.66848 0.00009 0.01102 -0.02747 -0.01653 -0.68501 D34 1.38356 -0.00011 0.00125 -0.03155 -0.03020 1.35336 D35 1.43224 0.00032 0.00469 -0.01346 -0.00878 1.42346 D36 -2.72739 0.00030 0.01547 -0.02200 -0.00677 -2.73415 D37 -0.67535 0.00011 0.00570 -0.02609 -0.02043 -0.69579 D38 0.09283 0.00055 0.02526 0.05801 0.08329 0.17612 D39 -3.07844 0.00075 0.03016 0.07522 0.10532 -2.97312 D40 -2.04232 0.00051 0.02142 0.06669 0.08818 -1.95414 D41 1.06960 0.00071 0.02632 0.08390 0.11021 1.17980 D42 2.19687 0.00098 0.02858 0.07371 0.10219 2.29906 D43 -0.97440 0.00118 0.03348 0.09092 0.12422 -0.85018 Item Value Threshold Converged? Maximum Force 0.006519 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.169895 0.001800 NO RMS Displacement 0.050230 0.001200 NO Predicted change in Energy=-1.030748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472705 2.005801 -0.944973 2 6 0 0.562600 2.332206 0.061235 3 6 0 0.013890 3.246234 1.136602 4 6 0 -0.704973 4.423332 0.517569 5 6 0 -1.866608 3.969011 -0.340486 6 6 0 -1.564840 2.751590 -1.125201 7 1 0 -0.282971 1.108265 -1.553705 8 1 0 0.956615 1.391657 0.528333 9 1 0 -0.704140 2.668309 1.777427 10 1 0 -1.073514 5.106406 1.324389 11 1 0 -2.761276 3.772715 0.311704 12 1 0 -2.320149 2.486085 -1.883158 13 1 0 -2.152284 4.796607 -1.047206 14 1 0 0.013680 5.010388 -0.114861 15 1 0 0.843261 3.605378 1.796101 16 1 0 1.427519 2.832353 -0.454397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480153 0.000000 3 C 2.471519 1.514248 0.000000 4 C 2.835037 2.487528 1.511795 0.000000 5 C 2.482451 2.956614 2.498093 1.513956 0.000000 6 C 1.334706 2.471743 2.802286 2.496555 1.479511 7 H 1.100965 2.195690 3.449172 3.931658 3.487646 8 H 2.142606 1.121633 2.167529 3.457174 3.920229 9 H 2.811395 2.159377 1.122596 2.160405 2.743850 10 H 3.889052 3.459569 2.162857 1.119540 2.166674 11 H 3.152583 3.631247 2.942649 2.166579 1.124417 12 H 2.126949 3.480601 3.891595 3.482127 2.187374 13 H 3.258839 3.830471 3.444558 2.163923 1.125157 14 H 3.154869 2.739522 2.162960 1.122971 2.161216 15 H 3.435681 2.170138 1.118830 2.168115 3.469960 16 H 2.129485 1.124326 2.168161 2.832570 3.486580 6 7 8 9 10 6 C 0.000000 7 H 2.127750 0.000000 8 H 3.307768 2.439624 0.000000 9 H 3.028694 3.702372 2.438890 0.000000 10 H 3.433227 4.989340 4.307493 2.507190 0.000000 11 H 2.130458 4.089137 4.420304 2.756785 2.377563 12 H 1.102490 2.481334 4.213104 4.005567 4.325337 13 H 2.129147 4.165902 4.872501 3.821691 2.623772 14 H 2.935077 4.169513 3.794475 3.095376 1.806280 15 H 3.880967 4.327259 2.553556 1.809115 2.479843 16 H 3.067688 2.665846 1.806410 3.090618 3.819759 11 12 13 14 15 11 H 0.000000 12 H 2.582137 0.000000 13 H 1.807169 2.462825 0.000000 14 H 3.068252 3.865972 2.367777 0.000000 15 H 3.901810 4.979651 4.298454 2.512774 0.000000 16 H 4.360871 4.025701 4.126100 2.618789 2.450239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729377 1.256270 0.030891 2 6 0 1.470180 -0.019318 0.153115 3 6 0 0.639073 -1.185868 -0.338177 4 6 0 -0.738672 -1.155882 0.283470 5 6 0 -1.474649 0.118591 -0.071663 6 6 0 -0.600693 1.312371 -0.065066 7 1 0 1.344071 2.169639 0.036436 8 1 0 2.428503 0.034045 -0.427257 9 1 0 0.543588 -1.123165 -1.454946 10 1 0 -1.327433 -2.043056 -0.062437 11 1 0 -1.941965 0.011648 -1.088764 12 1 0 -1.127630 2.276694 -0.153963 13 1 0 -2.315031 0.278140 0.659282 14 1 0 -0.647152 -1.230353 1.400225 15 1 0 1.149830 -2.151248 -0.095383 16 1 0 1.745524 -0.179326 1.231397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8305903 4.6120245 2.6086600 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4749457861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.003673 0.002203 -0.008965 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158574869781E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000915821 -0.002825131 -0.002582401 2 6 0.003178619 -0.000896010 0.001108333 3 6 -0.000087171 -0.000659069 0.002573849 4 6 0.001349705 0.002775577 0.000104731 5 6 -0.003170152 0.003361341 -0.000507763 6 6 -0.003208564 -0.001192509 -0.003078924 7 1 -0.000141094 -0.000039544 -0.000152614 8 1 -0.000084283 -0.000485760 0.000263994 9 1 0.000394181 0.000498840 0.000588017 10 1 -0.000631890 0.000637128 0.000414652 11 1 -0.000093137 -0.000718392 -0.000203396 12 1 0.000440174 -0.000223110 0.000131791 13 1 -0.000186445 -0.000104701 0.000791372 14 1 0.000199263 -0.000314353 0.000653304 15 1 0.000834309 0.000342223 0.000141387 16 1 0.000290662 -0.000156530 -0.000246333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361341 RMS 0.001385805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004336965 RMS 0.001020424 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.46D-04 DEPred=-1.03D-03 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 1.4270D+00 1.3203D+00 Trust test= 9.18D-01 RLast= 4.40D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00534 0.00895 0.01045 0.01422 Eigenvalues --- 0.02971 0.03096 0.04017 0.04271 0.04930 Eigenvalues --- 0.05235 0.05626 0.05930 0.07343 0.07976 Eigenvalues --- 0.08111 0.09055 0.09250 0.09340 0.11672 Eigenvalues --- 0.12165 0.15907 0.16003 0.18615 0.19011 Eigenvalues --- 0.21932 0.26452 0.27358 0.28008 0.29092 Eigenvalues --- 0.36025 0.36898 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39134 Eigenvalues --- 0.42893 0.63688 RFO step: Lambda=-4.88393987D-04 EMin= 2.66333527D-03 Quartic linear search produced a step of 0.01270. Iteration 1 RMS(Cart)= 0.03322477 RMS(Int)= 0.00056290 Iteration 2 RMS(Cart)= 0.00067337 RMS(Int)= 0.00013682 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79708 0.00416 -0.00028 0.00697 0.00667 2.80375 R2 2.52223 0.00400 -0.00014 0.00334 0.00324 2.52547 R3 2.08052 0.00009 -0.00003 -0.00143 -0.00146 2.07906 R4 2.86151 0.00316 -0.00027 0.00842 0.00807 2.86958 R5 2.11958 0.00049 -0.00001 0.00039 0.00038 2.11996 R6 2.12467 0.00027 -0.00002 -0.00038 -0.00040 2.12427 R7 2.85688 0.00305 -0.00016 0.00882 0.00867 2.86554 R8 2.12140 -0.00017 0.00006 0.00024 0.00030 2.12170 R9 2.11428 0.00081 -0.00004 0.00135 0.00131 2.11559 R10 2.86096 0.00384 -0.00027 0.00654 0.00628 2.86724 R11 2.11562 0.00090 0.00000 0.00227 0.00227 2.11790 R12 2.12211 -0.00040 -0.00002 -0.00167 -0.00169 2.12042 R13 2.79587 0.00434 -0.00020 0.00659 0.00645 2.80232 R14 2.12484 0.00008 -0.00003 -0.00126 -0.00128 2.12356 R15 2.12624 -0.00053 0.00002 -0.00212 -0.00210 2.12414 R16 2.08340 -0.00034 -0.00004 -0.00280 -0.00284 2.08056 A1 2.14232 -0.00012 0.00008 0.00533 0.00500 2.14732 A2 2.02095 0.00025 -0.00012 -0.00260 -0.00254 2.01841 A3 2.11984 -0.00014 0.00004 -0.00263 -0.00239 2.11745 A4 1.94166 0.00027 0.00026 0.01334 0.01307 1.95473 A5 1.92185 0.00003 -0.00004 -0.00360 -0.00351 1.91835 A6 1.90118 -0.00037 -0.00011 -0.00771 -0.00768 1.89351 A7 1.91529 -0.00007 -0.00003 -0.00173 -0.00154 1.91374 A8 1.91340 0.00009 0.00005 0.00049 0.00063 1.91403 A9 1.86897 0.00004 -0.00014 -0.00140 -0.00164 1.86733 A10 1.92997 0.00028 0.00026 0.00940 0.00915 1.93911 A11 1.90331 0.00010 0.00002 0.00549 0.00555 1.90885 A12 1.92171 -0.00009 -0.00010 -0.00807 -0.00794 1.91377 A13 1.90757 -0.00026 0.00005 0.00161 0.00173 1.90930 A14 1.92188 0.00002 -0.00012 -0.00461 -0.00456 1.91731 A15 1.87854 -0.00006 -0.00012 -0.00403 -0.00422 1.87432 A16 1.94257 0.00040 0.00012 0.00405 0.00383 1.94640 A17 1.91399 -0.00002 -0.00017 0.00013 0.00008 1.91407 A18 1.91064 -0.00034 0.00013 -0.00196 -0.00175 1.90889 A19 1.91661 -0.00016 -0.00006 -0.00526 -0.00516 1.91145 A20 1.90574 0.00005 0.00007 0.00383 0.00394 1.90968 A21 1.87294 0.00005 -0.00011 -0.00096 -0.00111 1.87183 A22 1.97255 -0.00003 0.00000 -0.00272 -0.00307 1.96948 A23 1.91151 0.00040 -0.00009 0.00174 0.00169 1.91320 A24 1.90718 -0.00017 0.00018 0.00335 0.00364 1.91082 A25 1.90316 -0.00048 0.00007 -0.00867 -0.00851 1.89465 A26 1.90063 0.00034 0.00002 0.00698 0.00711 1.90774 A27 1.86576 -0.00006 -0.00019 -0.00056 -0.00078 1.86498 A28 2.15923 -0.00035 -0.00002 -0.00135 -0.00172 2.15751 A29 2.11631 -0.00022 0.00006 -0.00139 -0.00118 2.11513 A30 2.00762 0.00057 -0.00003 0.00267 0.00279 2.01041 D1 0.35896 -0.00021 -0.00039 -0.04209 -0.04260 0.31635 D2 2.48635 -0.00009 -0.00028 -0.03777 -0.03815 2.44820 D3 -1.75216 -0.00024 -0.00054 -0.04606 -0.04656 -1.79872 D4 -2.79582 -0.00014 -0.00042 -0.03322 -0.03376 -2.82958 D5 -0.66843 -0.00003 -0.00031 -0.02890 -0.02931 -0.69773 D6 1.37625 -0.00018 -0.00057 -0.03719 -0.03772 1.33854 D7 -0.00936 -0.00014 -0.00066 -0.01004 -0.01078 -0.02015 D8 3.14033 -0.00003 -0.00095 0.00057 -0.00044 3.13989 D9 -3.13704 -0.00021 -0.00062 -0.01941 -0.02012 3.12602 D10 0.01266 -0.00010 -0.00091 -0.00880 -0.00978 0.00288 D11 -0.86398 0.00039 0.00097 0.05654 0.05753 -0.80645 D12 1.23397 0.00031 0.00120 0.06783 0.06902 1.30299 D13 -2.99177 0.00024 0.00101 0.06149 0.06255 -2.92922 D14 -2.99518 0.00022 0.00087 0.05337 0.05426 -2.94092 D15 -0.89723 0.00014 0.00110 0.06466 0.06575 -0.83148 D16 1.16022 0.00007 0.00090 0.05833 0.05928 1.21950 D17 1.23996 0.00017 0.00103 0.05580 0.05678 1.29674 D18 -2.94528 0.00009 0.00126 0.06709 0.06827 -2.87701 D19 -0.88783 0.00002 0.00107 0.06076 0.06180 -0.82603 D20 1.05094 -0.00028 -0.00058 -0.02149 -0.02221 1.02873 D21 -3.10794 -0.00023 -0.00068 -0.02536 -0.02613 -3.13407 D22 -1.05746 -0.00038 -0.00083 -0.02759 -0.02845 -1.08591 D23 -1.04446 -0.00041 -0.00079 -0.03515 -0.03599 -1.08045 D24 1.07985 -0.00036 -0.00090 -0.03902 -0.03991 1.03994 D25 3.13033 -0.00051 -0.00105 -0.04125 -0.04224 3.08810 D26 -3.10455 -0.00019 -0.00060 -0.02849 -0.02921 -3.13376 D27 -0.98025 -0.00014 -0.00071 -0.03235 -0.03313 -1.01338 D28 1.07024 -0.00029 -0.00086 -0.03458 -0.03545 1.03478 D29 -0.68781 0.00009 -0.00040 -0.03019 -0.03053 -0.71834 D30 1.43777 -0.00026 -0.00038 -0.04190 -0.04229 1.39548 D31 -2.80705 -0.00020 -0.00055 -0.03966 -0.04016 -2.84721 D32 -2.81059 -0.00004 -0.00024 -0.02947 -0.02966 -2.84025 D33 -0.68501 -0.00039 -0.00021 -0.04118 -0.04141 -0.72642 D34 1.35336 -0.00033 -0.00038 -0.03894 -0.03928 1.31407 D35 1.42346 -0.00004 -0.00011 -0.02750 -0.02762 1.39584 D36 -2.73415 -0.00039 -0.00009 -0.03921 -0.03937 -2.77352 D37 -0.69579 -0.00033 -0.00026 -0.03697 -0.03724 -0.73303 D38 0.17612 0.00011 0.00106 0.04708 0.04811 0.22423 D39 -2.97312 0.00000 0.00134 0.03705 0.03833 -2.93479 D40 -1.95414 -0.00003 0.00112 0.05290 0.05405 -1.90010 D41 1.17980 -0.00014 0.00140 0.04288 0.04426 1.22406 D42 2.29906 0.00011 0.00130 0.05449 0.05578 2.35483 D43 -0.85018 0.00001 0.00158 0.04447 0.04599 -0.80419 Item Value Threshold Converged? Maximum Force 0.004337 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.108699 0.001800 NO RMS Displacement 0.033192 0.001200 NO Predicted change in Energy=-2.664646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467894 2.013012 -0.959379 2 6 0 0.553777 2.314211 0.073473 3 6 0 0.024909 3.259001 1.138161 4 6 0 -0.709843 4.429177 0.513471 5 6 0 -1.877323 3.963644 -0.336473 6 6 0 -1.556403 2.764965 -1.148413 7 1 0 -0.274141 1.122207 -1.575290 8 1 0 0.903727 1.362660 0.553674 9 1 0 -0.672722 2.700779 1.818071 10 1 0 -1.082456 5.113891 1.318697 11 1 0 -2.753432 3.723437 0.324984 12 1 0 -2.294793 2.514016 -1.925574 13 1 0 -2.201634 4.797477 -1.016933 14 1 0 0.002199 5.019346 -0.121944 15 1 0 0.873916 3.633681 1.764369 16 1 0 1.446215 2.774832 -0.431522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483683 0.000000 3 C 2.488979 1.518516 0.000000 4 C 2.840014 2.502682 1.516381 0.000000 5 C 2.485853 2.966299 2.507898 1.517279 0.000000 6 C 1.336420 2.479727 2.823658 2.499625 1.482925 7 H 1.100191 2.196529 3.466718 3.935583 3.489788 8 H 2.143276 1.121832 2.170266 3.465365 3.910462 9 H 2.868659 2.167339 1.122755 2.165807 2.772715 10 H 3.896507 3.473623 2.167826 1.120742 2.166673 11 H 3.130307 3.603721 2.931917 2.170219 1.123740 12 H 2.126522 3.485751 3.914395 3.482650 2.191106 13 H 3.280611 3.866249 3.459600 2.168691 1.124047 14 H 3.155999 2.767704 2.164993 1.122077 2.166364 15 H 3.441776 2.168552 1.119524 2.169298 3.477316 16 H 2.126691 1.124116 2.172195 2.877231 3.531035 6 7 8 9 10 6 C 0.000000 7 H 2.127222 0.000000 8 H 3.303907 2.444928 0.000000 9 H 3.095972 3.763729 2.423727 0.000000 10 H 3.439290 4.996207 4.312995 2.498073 0.000000 11 H 2.126604 4.065012 4.358942 2.757625 2.390186 12 H 1.100987 2.478481 4.207471 4.084222 4.330636 13 H 2.136519 4.187434 4.889585 3.843301 2.609185 14 H 2.926622 4.168486 3.826300 3.097568 1.805786 15 H 3.891712 4.333458 2.573754 1.807008 2.493399 16 H 3.087029 2.645562 1.805308 3.091285 3.863760 11 12 13 14 15 11 H 0.000000 12 H 2.595777 0.000000 13 H 1.805210 2.459370 0.000000 14 H 3.077764 3.847848 2.388956 0.000000 15 H 3.903529 4.990996 4.306863 2.497626 0.000000 16 H 4.371405 4.036751 4.211959 2.686794 2.426331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701460 1.275790 0.036782 2 6 0 1.477603 0.014899 0.132030 3 6 0 0.666886 -1.187463 -0.318475 4 6 0 -0.721795 -1.168744 0.290314 5 6 0 -1.479418 0.089572 -0.090191 6 6 0 -0.631671 1.305687 -0.052024 7 1 0 1.294832 2.202186 0.047717 8 1 0 2.411032 0.093234 -0.485289 9 1 0 0.583250 -1.181844 -1.438096 10 1 0 -1.295514 -2.068928 -0.051123 11 1 0 -1.898925 -0.021515 -1.126754 12 1 0 -1.177319 2.259551 -0.119739 13 1 0 -2.354163 0.224456 0.602708 14 1 0 -0.639218 -1.230946 1.407618 15 1 0 1.197035 -2.129519 -0.027260 16 1 0 1.800607 -0.125122 1.199597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7994660 4.5907180 2.5870432 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2436336157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.002396 0.000782 -0.010263 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.161250498297E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172700 -0.000047044 0.001040853 2 6 -0.000490994 0.000990870 0.000349403 3 6 -0.000890446 -0.000265571 -0.001176545 4 6 0.000529448 -0.000744769 0.000261582 5 6 0.000279646 0.000685441 -0.000335180 6 6 -0.000337258 -0.000146952 -0.000153932 7 1 0.000338694 -0.000156904 -0.000643615 8 1 -0.000334832 -0.000240588 0.000389930 9 1 0.000327117 0.000482857 -0.000571227 10 1 -0.000119927 -0.000111131 0.000100077 11 1 -0.000264893 -0.000378485 0.000439302 12 1 -0.000130733 -0.000159302 -0.000390670 13 1 0.000405672 -0.000066930 0.000493818 14 1 0.000072726 -0.000492636 0.000101391 15 1 0.000490809 0.000378627 0.000037614 16 1 0.000297671 0.000272516 0.000057201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176545 RMS 0.000452636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001687110 RMS 0.000323238 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.68D-04 DEPred=-2.66D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 2.2205D+00 8.5330D-01 Trust test= 1.00D+00 RLast= 2.84D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00542 0.00915 0.01076 0.01433 Eigenvalues --- 0.02971 0.03070 0.03994 0.04261 0.04908 Eigenvalues --- 0.05223 0.05618 0.05817 0.07335 0.08070 Eigenvalues --- 0.08154 0.09220 0.09307 0.09414 0.11691 Eigenvalues --- 0.12189 0.15900 0.15986 0.18714 0.19086 Eigenvalues --- 0.21963 0.26473 0.27616 0.28061 0.30658 Eigenvalues --- 0.35805 0.37089 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38135 0.39147 Eigenvalues --- 0.44206 0.65369 RFO step: Lambda=-1.06752870D-04 EMin= 2.06756677D-03 Quartic linear search produced a step of 0.14029. Iteration 1 RMS(Cart)= 0.02169349 RMS(Int)= 0.00023689 Iteration 2 RMS(Cart)= 0.00028411 RMS(Int)= 0.00006715 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80375 -0.00002 0.00094 0.00070 0.00164 2.80540 R2 2.52547 0.00021 0.00045 0.00059 0.00107 2.52654 R3 2.07906 0.00055 -0.00021 0.00146 0.00125 2.08031 R4 2.86958 -0.00139 0.00113 -0.00450 -0.00340 2.86618 R5 2.11996 0.00027 0.00005 0.00093 0.00098 2.12094 R6 2.12427 0.00032 -0.00006 0.00100 0.00095 2.12522 R7 2.86554 -0.00169 0.00122 -0.00582 -0.00459 2.86095 R8 2.12170 -0.00079 0.00004 -0.00217 -0.00212 2.11958 R9 2.11559 0.00052 0.00018 0.00180 0.00199 2.11758 R10 2.86724 -0.00030 0.00088 -0.00175 -0.00089 2.86635 R11 2.11790 0.00004 0.00032 0.00052 0.00084 2.11873 R12 2.12042 -0.00027 -0.00024 -0.00091 -0.00114 2.11927 R13 2.80232 0.00035 0.00091 0.00082 0.00175 2.80407 R14 2.12356 0.00055 -0.00018 0.00156 0.00138 2.12494 R15 2.12414 -0.00047 -0.00029 -0.00155 -0.00184 2.12230 R16 2.08056 0.00040 -0.00040 0.00085 0.00045 2.08101 A1 2.14732 -0.00009 0.00070 0.00172 0.00220 2.14951 A2 2.01841 0.00006 -0.00036 -0.00096 -0.00126 2.01715 A3 2.11745 0.00003 -0.00034 -0.00082 -0.00110 2.11635 A4 1.95473 0.00024 0.00183 0.00496 0.00656 1.96129 A5 1.91835 -0.00009 -0.00049 -0.00241 -0.00282 1.91552 A6 1.89351 0.00014 -0.00108 0.00127 0.00026 1.89377 A7 1.91374 -0.00019 -0.00022 -0.00433 -0.00445 1.90929 A8 1.91403 -0.00032 0.00009 -0.00169 -0.00157 1.91246 A9 1.86733 0.00021 -0.00023 0.00214 0.00187 1.86920 A10 1.93911 0.00027 0.00128 0.00294 0.00403 1.94314 A11 1.90885 0.00001 0.00078 0.00158 0.00237 1.91123 A12 1.91377 -0.00010 -0.00111 -0.00222 -0.00323 1.91054 A13 1.90930 -0.00021 0.00024 -0.00174 -0.00146 1.90784 A14 1.91731 -0.00014 -0.00064 -0.00254 -0.00312 1.91419 A15 1.87432 0.00018 -0.00059 0.00196 0.00134 1.87565 A16 1.94640 0.00024 0.00054 -0.00033 0.00001 1.94641 A17 1.91407 -0.00014 0.00001 -0.00061 -0.00055 1.91352 A18 1.90889 -0.00023 -0.00025 -0.00278 -0.00296 1.90593 A19 1.91145 -0.00009 -0.00072 -0.00072 -0.00134 1.91011 A20 1.90968 0.00003 0.00055 0.00150 0.00207 1.91175 A21 1.87183 0.00019 -0.00016 0.00307 0.00289 1.87471 A22 1.96948 0.00006 -0.00043 -0.00284 -0.00348 1.96599 A23 1.91320 -0.00002 0.00024 0.00059 0.00084 1.91404 A24 1.91082 -0.00037 0.00051 -0.00320 -0.00260 1.90823 A25 1.89465 -0.00007 -0.00119 -0.00120 -0.00232 1.89233 A26 1.90774 0.00023 0.00100 0.00387 0.00492 1.91266 A27 1.86498 0.00018 -0.00011 0.00315 0.00301 1.86799 A28 2.15751 -0.00062 -0.00024 -0.00376 -0.00418 2.15333 A29 2.11513 0.00015 -0.00016 0.00065 0.00056 2.11569 A30 2.01041 0.00048 0.00039 0.00321 0.00368 2.01409 D1 0.31635 -0.00004 -0.00598 -0.02141 -0.02742 0.28893 D2 2.44820 -0.00018 -0.00535 -0.02525 -0.03064 2.41756 D3 -1.79872 0.00010 -0.00653 -0.02330 -0.02982 -1.82854 D4 -2.82958 -0.00026 -0.00474 -0.03771 -0.04249 -2.87206 D5 -0.69773 -0.00039 -0.00411 -0.04155 -0.04570 -0.74344 D6 1.33854 -0.00011 -0.00529 -0.03960 -0.04488 1.29365 D7 -0.02015 -0.00011 -0.00151 -0.00315 -0.00471 -0.02486 D8 3.13989 -0.00018 -0.00006 -0.00966 -0.00978 3.13011 D9 3.12602 0.00012 -0.00282 0.01405 0.01119 3.13721 D10 0.00288 0.00005 -0.00137 0.00753 0.00612 0.00899 D11 -0.80645 -0.00002 0.00807 0.02207 0.03016 -0.77630 D12 1.30299 -0.00011 0.00968 0.02282 0.03250 1.33549 D13 -2.92922 0.00005 0.00878 0.02483 0.03362 -2.89560 D14 -2.94092 0.00006 0.00761 0.02482 0.03246 -2.90846 D15 -0.83148 -0.00003 0.00922 0.02558 0.03480 -0.79668 D16 1.21950 0.00013 0.00832 0.02758 0.03592 1.25542 D17 1.29674 0.00009 0.00797 0.02576 0.03371 1.33044 D18 -2.87701 0.00001 0.00958 0.02651 0.03605 -2.84096 D19 -0.82603 0.00017 0.00867 0.02852 0.03717 -0.78886 D20 1.02873 0.00004 -0.00312 -0.00030 -0.00349 1.02524 D21 -3.13407 0.00000 -0.00367 -0.00183 -0.00556 -3.13963 D22 -1.08591 0.00001 -0.00399 -0.00009 -0.00411 -1.09002 D23 -1.08045 0.00000 -0.00505 -0.00301 -0.00808 -1.08853 D24 1.03994 -0.00005 -0.00560 -0.00455 -0.01015 1.02979 D25 3.08810 -0.00003 -0.00593 -0.00280 -0.00870 3.07940 D26 -3.13376 0.00000 -0.00410 -0.00286 -0.00702 -3.14078 D27 -1.01338 -0.00005 -0.00465 -0.00440 -0.00908 -1.02246 D28 1.03478 -0.00004 -0.00497 -0.00266 -0.00763 1.02715 D29 -0.71834 -0.00003 -0.00428 -0.02266 -0.02694 -0.74528 D30 1.39548 -0.00009 -0.00593 -0.02568 -0.03163 1.36385 D31 -2.84721 -0.00010 -0.00563 -0.02339 -0.02902 -2.87622 D32 -2.84025 0.00005 -0.00416 -0.02119 -0.02534 -2.86559 D33 -0.72642 -0.00001 -0.00581 -0.02421 -0.03003 -0.75646 D34 1.31407 -0.00002 -0.00551 -0.02192 -0.02741 1.28666 D35 1.39584 -0.00014 -0.00387 -0.02536 -0.02926 1.36658 D36 -2.77352 -0.00020 -0.00552 -0.02838 -0.03395 -2.80747 D37 -0.73303 -0.00021 -0.00522 -0.02609 -0.03133 -0.76436 D38 0.22423 0.00004 0.00675 0.02528 0.03198 0.25622 D39 -2.93479 0.00009 0.00538 0.03142 0.03675 -2.89804 D40 -1.90010 0.00007 0.00758 0.02724 0.03481 -1.86529 D41 1.22406 0.00013 0.00621 0.03338 0.03958 1.26364 D42 2.35483 -0.00023 0.00783 0.02204 0.02982 2.38465 D43 -0.80419 -0.00017 0.00645 0.02818 0.03459 -0.76961 Item Value Threshold Converged? Maximum Force 0.001687 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.072351 0.001800 NO RMS Displacement 0.021689 0.001200 NO Predicted change in Energy=-5.616047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466317 2.017771 -0.964743 2 6 0 0.545598 2.306475 0.082430 3 6 0 0.028110 3.266790 1.136198 4 6 0 -0.709980 4.429310 0.507058 5 6 0 -1.884056 3.956230 -0.328675 6 6 0 -1.554223 2.770601 -1.157716 7 1 0 -0.257601 1.142387 -1.598794 8 1 0 0.865440 1.349938 0.574779 9 1 0 -0.662315 2.722201 1.832469 10 1 0 -1.077620 5.120791 1.309397 11 1 0 -2.745033 3.690944 0.344208 12 1 0 -2.279304 2.532969 -1.951745 13 1 0 -2.230516 4.794299 -0.991166 14 1 0 -0.000600 5.010894 -0.138107 15 1 0 0.886622 3.650386 1.745703 16 1 0 1.455899 2.744349 -0.411923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484551 0.000000 3 C 2.493684 1.516716 0.000000 4 C 2.835681 2.502641 1.513950 0.000000 5 C 2.484389 2.965454 2.505506 1.516809 0.000000 6 C 1.336986 2.482463 2.830552 2.497105 1.483851 7 H 1.100855 2.196985 3.474896 3.929773 3.489451 8 H 2.142360 1.122351 2.165788 3.459634 3.894704 9 H 2.891199 2.166684 1.121631 2.161760 2.772368 10 H 3.895399 3.472846 2.165631 1.121184 2.165600 11 H 3.115350 3.579600 2.915043 2.170978 1.124468 12 H 2.127563 3.488444 3.924034 3.479166 2.194595 13 H 3.289711 3.879263 3.458374 2.165622 1.123071 14 H 3.139904 2.767824 2.160226 1.121471 2.167035 15 H 3.441278 2.165381 1.120574 2.165665 3.474658 16 H 2.128013 1.124618 2.169840 2.893899 3.553996 6 7 8 9 10 6 C 0.000000 7 H 2.127642 0.000000 8 H 3.297665 2.455345 0.000000 9 H 3.120745 3.799101 2.408096 0.000000 10 H 3.440522 4.995769 4.305170 2.489843 0.000000 11 H 2.126226 4.056811 4.309175 2.736987 2.399232 12 H 1.101224 2.479027 4.203844 4.119556 4.333118 13 H 2.140202 4.195005 4.888839 3.837416 2.593907 14 H 2.910714 4.143066 3.828947 3.091788 1.807572 15 H 3.893789 4.334163 2.581391 1.807834 2.492128 16 H 3.101247 2.628883 1.807375 3.086198 3.876744 11 12 13 14 15 11 H 0.000000 12 H 2.613276 0.000000 13 H 1.807026 2.457378 0.000000 14 H 3.083311 3.823857 2.397320 0.000000 15 H 3.892911 4.994280 4.302969 2.487345 0.000000 16 H 4.372140 4.045673 4.257637 2.708061 2.408388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672259 1.291003 0.039291 2 6 0 1.477870 0.046500 0.117374 3 6 0 0.690748 -1.178376 -0.307530 4 6 0 -0.696826 -1.178766 0.298014 5 6 0 -1.479353 0.057121 -0.103163 6 6 0 -0.661984 1.294248 -0.046252 7 1 0 1.244640 2.230665 0.075279 8 1 0 2.391170 0.144804 -0.527522 9 1 0 0.607420 -1.200627 -1.425840 10 1 0 -1.251766 -2.095316 -0.032183 11 1 0 -1.867449 -0.064464 -1.151508 12 1 0 -1.228742 2.237331 -0.091787 13 1 0 -2.373301 0.165282 0.567990 14 1 0 -0.611624 -1.222359 1.415394 15 1 0 1.240038 -2.102962 0.007285 16 1 0 1.833324 -0.082736 1.176484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7961108 4.5958145 2.5860800 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2484913278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.001445 -0.000112 -0.010655 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.161841014599E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252965 0.000925747 0.000470422 2 6 -0.000610279 -0.000285566 -0.000596724 3 6 0.000027129 -0.000141866 0.000092824 4 6 -0.000256633 0.000326459 0.000302097 5 6 0.000023229 -0.000344141 -0.000375673 6 6 0.000461480 0.000109295 0.000125767 7 1 0.000060780 -0.000136202 0.000017084 8 1 -0.000066846 -0.000216287 0.000005341 9 1 0.000007801 -0.000089480 -0.000062180 10 1 0.000045146 -0.000018180 -0.000133178 11 1 0.000020901 0.000009415 0.000180611 12 1 -0.000086442 -0.000116972 0.000083025 13 1 0.000058100 -0.000084914 0.000009411 14 1 -0.000042419 0.000062905 -0.000263547 15 1 0.000120562 0.000058283 0.000179150 16 1 -0.000015476 -0.000058497 -0.000034431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925747 RMS 0.000252247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934494 RMS 0.000152265 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -5.91D-05 DEPred=-5.62D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.2205D+00 5.6226D-01 Trust test= 1.05D+00 RLast= 1.87D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00549 0.00924 0.01137 0.01435 Eigenvalues --- 0.02973 0.03126 0.04005 0.04293 0.04906 Eigenvalues --- 0.05224 0.05632 0.05764 0.07441 0.08099 Eigenvalues --- 0.08221 0.09243 0.09378 0.09493 0.11767 Eigenvalues --- 0.12191 0.15905 0.15964 0.18723 0.19123 Eigenvalues --- 0.21895 0.26363 0.27764 0.28218 0.32374 Eigenvalues --- 0.36374 0.36990 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37393 0.37840 0.40566 Eigenvalues --- 0.44335 0.67698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.11827531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05848 -0.05848 Iteration 1 RMS(Cart)= 0.00962481 RMS(Int)= 0.00005369 Iteration 2 RMS(Cart)= 0.00006421 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80540 -0.00093 0.00010 -0.00210 -0.00201 2.80339 R2 2.52654 -0.00051 0.00006 -0.00060 -0.00053 2.52600 R3 2.08031 0.00011 0.00007 0.00046 0.00053 2.08084 R4 2.86618 0.00013 -0.00020 0.00092 0.00071 2.86689 R5 2.12094 0.00017 0.00006 0.00053 0.00058 2.12152 R6 2.12522 -0.00002 0.00006 -0.00004 0.00002 2.12524 R7 2.86095 0.00036 -0.00027 0.00097 0.00071 2.86166 R8 2.11958 0.00000 -0.00012 -0.00039 -0.00052 2.11906 R9 2.11758 0.00021 0.00012 0.00075 0.00087 2.11845 R10 2.86635 -0.00004 -0.00005 -0.00010 -0.00016 2.86619 R11 2.11873 -0.00012 0.00005 -0.00033 -0.00028 2.11845 R12 2.11927 0.00016 -0.00007 0.00011 0.00005 2.11932 R13 2.80407 -0.00036 0.00010 -0.00074 -0.00063 2.80344 R14 2.12494 0.00009 0.00008 0.00033 0.00041 2.12534 R15 2.12230 -0.00009 -0.00011 -0.00061 -0.00072 2.12157 R16 2.08101 0.00002 0.00003 0.00006 0.00009 2.08110 A1 2.14951 0.00026 0.00013 0.00192 0.00199 2.15150 A2 2.01715 -0.00021 -0.00007 -0.00139 -0.00145 2.01570 A3 2.11635 -0.00004 -0.00006 -0.00038 -0.00043 2.11592 A4 1.96129 -0.00001 0.00038 0.00231 0.00263 1.96392 A5 1.91552 -0.00008 -0.00017 -0.00183 -0.00198 1.91355 A6 1.89377 -0.00004 0.00002 -0.00061 -0.00058 1.89319 A7 1.90929 0.00008 -0.00026 -0.00034 -0.00057 1.90871 A8 1.91246 0.00004 -0.00009 0.00023 0.00015 1.91260 A9 1.86920 0.00001 0.00011 0.00014 0.00024 1.86944 A10 1.94314 -0.00011 0.00024 0.00116 0.00135 1.94449 A11 1.91123 -0.00004 0.00014 -0.00109 -0.00094 1.91029 A12 1.91054 0.00006 -0.00019 0.00041 0.00024 1.91078 A13 1.90784 0.00004 -0.00009 -0.00075 -0.00082 1.90702 A14 1.91419 0.00007 -0.00018 0.00041 0.00024 1.91444 A15 1.87565 -0.00002 0.00008 -0.00020 -0.00013 1.87552 A16 1.94641 -0.00024 0.00000 -0.00151 -0.00155 1.94486 A17 1.91352 0.00010 -0.00003 0.00099 0.00097 1.91449 A18 1.90593 0.00019 -0.00017 0.00090 0.00074 1.90667 A19 1.91011 0.00008 -0.00008 0.00039 0.00033 1.91044 A20 1.91175 -0.00009 0.00012 -0.00136 -0.00123 1.91052 A21 1.87471 -0.00003 0.00017 0.00067 0.00083 1.87554 A22 1.96599 0.00000 -0.00020 -0.00176 -0.00202 1.96398 A23 1.91404 -0.00011 0.00005 -0.00079 -0.00073 1.91330 A24 1.90823 0.00001 -0.00015 0.00001 -0.00012 1.90810 A25 1.89233 0.00010 -0.00014 0.00104 0.00091 1.89324 A26 1.91266 -0.00005 0.00029 0.00056 0.00086 1.91353 A27 1.86799 0.00005 0.00018 0.00110 0.00127 1.86926 A28 2.15333 0.00007 -0.00024 -0.00096 -0.00125 2.15208 A29 2.11569 -0.00006 0.00003 -0.00004 0.00001 2.11570 A30 2.01409 -0.00001 0.00022 0.00094 0.00117 2.01526 D1 0.28893 -0.00010 -0.00160 -0.01658 -0.01819 0.27074 D2 2.41756 -0.00006 -0.00179 -0.01674 -0.01854 2.39902 D3 -1.82854 -0.00012 -0.00174 -0.01793 -0.01967 -1.84821 D4 -2.87206 0.00004 -0.00248 -0.00854 -0.01104 -2.88310 D5 -0.74344 0.00007 -0.00267 -0.00870 -0.01139 -0.75482 D6 1.29365 0.00002 -0.00262 -0.00990 -0.01252 1.28113 D7 -0.02486 0.00010 -0.00028 0.00384 0.00356 -0.02129 D8 3.13011 0.00020 -0.00057 0.00961 0.00903 3.13914 D9 3.13721 -0.00004 0.00065 -0.00463 -0.00398 3.13323 D10 0.00899 0.00005 0.00036 0.00114 0.00149 0.01048 D11 -0.77630 0.00006 0.00176 0.01424 0.01601 -0.76029 D12 1.33549 0.00000 0.00190 0.01333 0.01522 1.35071 D13 -2.89560 -0.00001 0.00197 0.01269 0.01466 -2.88094 D14 -2.90846 0.00011 0.00190 0.01525 0.01716 -2.89130 D15 -0.79668 0.00006 0.00204 0.01434 0.01638 -0.78030 D16 1.25542 0.00005 0.00210 0.01370 0.01581 1.27123 D17 1.33044 0.00003 0.00197 0.01515 0.01711 1.34756 D18 -2.84096 -0.00002 0.00211 0.01424 0.01633 -2.82462 D19 -0.78886 -0.00003 0.00217 0.01359 0.01576 -0.77309 D20 1.02524 -0.00008 -0.00020 -0.00053 -0.00075 1.02449 D21 -3.13963 -0.00007 -0.00033 -0.00036 -0.00069 -3.14032 D22 -1.09002 0.00006 -0.00024 0.00155 0.00130 -1.08872 D23 -1.08853 0.00002 -0.00047 0.00058 0.00011 -1.08842 D24 1.02979 0.00003 -0.00059 0.00075 0.00016 1.02995 D25 3.07940 0.00016 -0.00051 0.00266 0.00216 3.08155 D26 -3.14078 -0.00002 -0.00041 0.00103 0.00060 -3.14017 D27 -1.02246 -0.00001 -0.00053 0.00120 0.00066 -1.02180 D28 1.02715 0.00012 -0.00045 0.00310 0.00265 1.02980 D29 -0.74528 -0.00004 -0.00158 -0.01218 -0.01375 -0.75904 D30 1.36385 0.00001 -0.00185 -0.01259 -0.01444 1.34941 D31 -2.87622 0.00001 -0.00170 -0.01172 -0.01341 -2.88963 D32 -2.86559 -0.00006 -0.00148 -0.01271 -0.01418 -2.87977 D33 -0.75646 -0.00001 -0.00176 -0.01311 -0.01487 -0.77133 D34 1.28666 -0.00001 -0.00160 -0.01224 -0.01384 1.27282 D35 1.36658 -0.00002 -0.00171 -0.01295 -0.01466 1.35192 D36 -2.80747 0.00003 -0.00199 -0.01335 -0.01535 -2.82282 D37 -0.76436 0.00003 -0.00183 -0.01248 -0.01431 -0.77867 D38 0.25622 0.00006 0.00187 0.01122 0.01309 0.26931 D39 -2.89804 -0.00003 0.00215 0.00576 0.00790 -2.89014 D40 -1.86529 0.00013 0.00204 0.01264 0.01468 -1.85060 D41 1.26364 0.00004 0.00231 0.00718 0.00950 1.27314 D42 2.38465 0.00004 0.00174 0.01044 0.01218 2.39683 D43 -0.76961 -0.00005 0.00202 0.00497 0.00699 -0.76262 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.036192 0.001800 NO RMS Displacement 0.009624 0.001200 NO Predicted change in Energy=-9.705685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462156 2.024156 -0.969620 2 6 0 0.542679 2.303095 0.085482 3 6 0 0.029467 3.270165 1.135700 4 6 0 -0.710040 4.430905 0.504046 5 6 0 -1.886714 3.953053 -0.325140 6 6 0 -1.551169 2.775015 -1.162077 7 1 0 -0.250209 1.151704 -1.607118 8 1 0 0.846288 1.342445 0.580796 9 1 0 -0.659551 2.729680 1.836111 10 1 0 -1.074776 5.126601 1.303857 11 1 0 -2.739721 3.676601 0.353733 12 1 0 -2.274564 2.538061 -1.957910 13 1 0 -2.244573 4.791649 -0.980215 14 1 0 -0.003525 5.008517 -0.147839 15 1 0 0.890370 3.655577 1.741522 16 1 0 1.462297 2.729112 -0.401956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483489 0.000000 3 C 2.495317 1.517092 0.000000 4 C 2.832945 2.504410 1.514323 0.000000 5 C 2.483015 2.965286 2.504424 1.516725 0.000000 6 C 1.336704 2.482601 2.832555 2.495082 1.483519 7 H 1.101135 2.195283 3.476946 3.927037 3.488434 8 H 2.140221 1.122659 2.165922 3.459281 3.886553 9 H 2.899804 2.166110 1.121359 2.161276 2.770122 10 H 3.894761 3.474591 2.166561 1.121037 2.165661 11 H 3.109524 3.568280 2.906039 2.170524 1.124684 12 H 2.127355 3.488197 3.926189 3.477329 2.195124 13 H 3.291830 3.885535 3.458796 2.165170 1.122689 14 H 3.129230 2.769853 2.161118 1.121496 2.166066 15 H 3.441098 2.166233 1.121034 2.166516 3.474447 16 H 2.126670 1.124626 2.170283 2.904477 3.566485 6 7 8 9 10 6 C 0.000000 7 H 2.127369 0.000000 8 H 3.292061 2.454722 0.000000 9 H 3.128286 3.809646 2.401622 0.000000 10 H 3.440601 4.995347 4.305013 2.490168 0.000000 11 H 2.126780 4.051878 4.284775 2.724190 2.403596 12 H 1.101271 2.478519 4.196933 4.127903 4.333492 13 H 2.140256 4.197582 4.887452 3.833498 2.587972 14 H 2.900416 4.131024 3.833168 3.091849 1.808022 15 H 3.894533 4.334016 2.588398 1.807896 2.493444 16 H 3.108194 2.621700 1.807792 3.084021 3.885163 11 12 13 14 15 11 H 0.000000 12 H 2.618461 0.000000 13 H 1.807739 2.456714 0.000000 14 H 3.084208 3.812759 2.400454 0.000000 15 H 3.886381 4.995143 4.304228 2.489816 0.000000 16 H 4.373300 4.052361 4.281277 2.721930 2.404150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669231 1.291155 0.043952 2 6 0 1.478603 0.049692 0.110478 3 6 0 0.691960 -1.179790 -0.303207 4 6 0 -0.696003 -1.177636 0.302374 5 6 0 -1.478501 0.054613 -0.109589 6 6 0 -0.664616 1.293175 -0.043375 7 1 0 1.240270 2.231829 0.083263 8 1 0 2.381998 0.152515 -0.548058 9 1 0 0.607863 -1.210657 -1.420982 10 1 0 -1.250292 -2.097132 -0.020140 11 1 0 -1.852588 -0.070145 -1.162873 12 1 0 -1.232287 2.235783 -0.088509 13 1 0 -2.380333 0.160016 0.550729 14 1 0 -0.611620 -1.210325 1.420213 15 1 0 1.242853 -2.101698 0.018226 16 1 0 1.850085 -0.077437 1.164339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7972216 4.5961206 2.5864910 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2543496414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000686 -0.000027 -0.000743 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.161931952022E-01 A.U. after 10 cycles NFock= 9 Conv=0.23D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202107 0.000069162 0.000252272 2 6 0.000032183 0.000164292 -0.000139013 3 6 0.000162978 0.000032730 -0.000062885 4 6 0.000039041 0.000078164 0.000251294 5 6 -0.000046213 -0.000152733 -0.000148199 6 6 -0.000056104 -0.000119963 0.000131934 7 1 0.000094124 0.000036727 -0.000092556 8 1 0.000015963 -0.000076643 0.000018817 9 1 -0.000103965 -0.000144838 0.000102216 10 1 0.000093223 -0.000043674 -0.000068112 11 1 0.000047403 0.000046872 -0.000005215 12 1 0.000048116 0.000071912 -0.000030231 13 1 -0.000080542 0.000032804 -0.000090360 14 1 0.000025061 0.000075585 -0.000123814 15 1 -0.000108035 -0.000047595 -0.000047124 16 1 0.000038874 -0.000022801 0.000050976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252272 RMS 0.000101566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197537 RMS 0.000054284 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.09D-06 DEPred=-9.71D-06 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 2.2205D+00 2.4280D-01 Trust test= 9.37D-01 RLast= 8.09D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00549 0.00874 0.01360 0.01442 Eigenvalues --- 0.03005 0.03172 0.04024 0.04331 0.04911 Eigenvalues --- 0.05225 0.05639 0.05864 0.07443 0.08121 Eigenvalues --- 0.08180 0.09268 0.09364 0.09520 0.11738 Eigenvalues --- 0.12185 0.15910 0.15959 0.18745 0.19157 Eigenvalues --- 0.21760 0.26150 0.27728 0.28555 0.32626 Eigenvalues --- 0.36092 0.36962 0.37220 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37287 0.38759 0.40257 Eigenvalues --- 0.44326 0.65466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.99986561D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93093 0.10539 -0.03633 Iteration 1 RMS(Cart)= 0.00190967 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80339 -0.00006 0.00020 -0.00045 -0.00025 2.80314 R2 2.52600 -0.00009 0.00008 -0.00018 -0.00010 2.52590 R3 2.08084 0.00004 0.00001 0.00015 0.00016 2.08100 R4 2.86689 -0.00007 -0.00017 0.00012 -0.00005 2.86684 R5 2.12152 0.00008 0.00000 0.00025 0.00024 2.12176 R6 2.12524 0.00000 0.00003 -0.00005 -0.00002 2.12521 R7 2.86166 0.00008 -0.00022 0.00064 0.00043 2.86208 R8 2.11906 0.00020 -0.00004 0.00043 0.00039 2.11945 R9 2.11845 -0.00012 0.00001 -0.00021 -0.00020 2.11824 R10 2.86619 0.00018 -0.00002 0.00070 0.00068 2.86688 R11 2.11845 -0.00011 0.00005 -0.00036 -0.00031 2.11815 R12 2.11932 0.00013 -0.00004 0.00034 0.00030 2.11962 R13 2.80344 -0.00013 0.00011 -0.00036 -0.00026 2.80319 R14 2.12534 -0.00005 0.00002 -0.00012 -0.00010 2.12525 R15 2.12157 0.00010 -0.00002 0.00015 0.00013 2.12171 R16 2.08110 -0.00003 0.00001 -0.00007 -0.00006 2.08104 A1 2.15150 0.00010 -0.00006 0.00064 0.00057 2.15207 A2 2.01570 -0.00008 0.00005 -0.00053 -0.00047 2.01522 A3 2.11592 -0.00003 -0.00001 -0.00013 -0.00014 2.11578 A4 1.96392 -0.00004 0.00006 -0.00031 -0.00026 1.96366 A5 1.91355 -0.00002 0.00003 -0.00056 -0.00052 1.91303 A6 1.89319 0.00006 0.00005 0.00064 0.00070 1.89388 A7 1.90871 0.00003 -0.00012 0.00013 0.00001 1.90873 A8 1.91260 -0.00001 -0.00007 0.00026 0.00019 1.91279 A9 1.86944 -0.00002 0.00005 -0.00016 -0.00011 1.86933 A10 1.94449 -0.00003 0.00005 -0.00035 -0.00030 1.94419 A11 1.91029 0.00000 0.00015 -0.00046 -0.00031 1.90997 A12 1.91078 -0.00001 -0.00013 0.00026 0.00013 1.91091 A13 1.90702 0.00004 0.00000 0.00032 0.00033 1.90735 A14 1.91444 0.00001 -0.00013 0.00029 0.00016 1.91459 A15 1.87552 -0.00001 0.00006 -0.00004 0.00001 1.87553 A16 1.94486 -0.00003 0.00011 -0.00075 -0.00065 1.94421 A17 1.91449 0.00000 -0.00009 0.00033 0.00025 1.91474 A18 1.90667 0.00004 -0.00016 0.00062 0.00047 1.90714 A19 1.91044 0.00003 -0.00007 0.00062 0.00056 1.91099 A20 1.91052 -0.00002 0.00016 -0.00079 -0.00063 1.90989 A21 1.87554 -0.00001 0.00005 -0.00002 0.00003 1.87557 A22 1.96398 -0.00003 0.00001 -0.00058 -0.00057 1.96340 A23 1.91330 -0.00002 0.00008 -0.00040 -0.00031 1.91299 A24 1.90810 0.00006 -0.00009 0.00066 0.00058 1.90868 A25 1.89324 0.00003 -0.00015 0.00051 0.00037 1.89361 A26 1.91353 -0.00002 0.00012 -0.00022 -0.00010 1.91343 A27 1.86926 -0.00002 0.00002 0.00005 0.00007 1.86932 A28 2.15208 -0.00001 -0.00007 -0.00007 -0.00014 2.15194 A29 2.11570 0.00003 0.00002 0.00010 0.00012 2.11582 A30 2.01526 -0.00002 0.00005 0.00003 0.00009 2.01534 D1 0.27074 0.00002 0.00026 -0.00277 -0.00251 0.26823 D2 2.39902 0.00002 0.00017 -0.00321 -0.00304 2.39598 D3 -1.84821 0.00002 0.00028 -0.00334 -0.00306 -1.85127 D4 -2.88310 -0.00004 -0.00078 -0.00469 -0.00548 -2.88858 D5 -0.75482 -0.00004 -0.00087 -0.00513 -0.00601 -0.76083 D6 1.28113 -0.00004 -0.00077 -0.00527 -0.00603 1.27510 D7 -0.02129 0.00003 -0.00042 0.00273 0.00231 -0.01899 D8 3.13914 -0.00004 -0.00098 -0.00151 -0.00249 3.13666 D9 3.13323 0.00009 0.00068 0.00476 0.00544 3.13867 D10 0.01048 0.00002 0.00012 0.00053 0.00065 0.01113 D11 -0.76029 -0.00004 -0.00001 0.00051 0.00050 -0.75979 D12 1.35071 -0.00001 0.00013 0.00037 0.00050 1.35121 D13 -2.88094 -0.00002 0.00021 0.00020 0.00041 -2.88053 D14 -2.89130 -0.00001 -0.00001 0.00133 0.00133 -2.88998 D15 -0.78030 0.00002 0.00013 0.00120 0.00133 -0.77897 D16 1.27123 0.00001 0.00021 0.00102 0.00124 1.27247 D17 1.34756 0.00000 0.00004 0.00130 0.00134 1.34890 D18 -2.82462 0.00003 0.00018 0.00117 0.00135 -2.82328 D19 -0.77309 0.00002 0.00026 0.00099 0.00125 -0.77184 D20 1.02449 0.00003 -0.00008 0.00181 0.00173 1.02622 D21 -3.14032 0.00005 -0.00015 0.00233 0.00217 -3.13815 D22 -1.08872 0.00005 -0.00024 0.00286 0.00262 -1.08610 D23 -1.08842 0.00002 -0.00030 0.00240 0.00210 -1.08632 D24 1.02995 0.00004 -0.00038 0.00292 0.00254 1.03249 D25 3.08155 0.00005 -0.00046 0.00345 0.00299 3.08454 D26 -3.14017 0.00000 -0.00030 0.00210 0.00180 -3.13837 D27 -1.02180 0.00002 -0.00038 0.00262 0.00224 -1.01956 D28 1.02980 0.00003 -0.00046 0.00315 0.00269 1.03250 D29 -0.75904 0.00001 -0.00003 -0.00189 -0.00192 -0.76096 D30 1.34941 0.00001 -0.00015 -0.00190 -0.00205 1.34735 D31 -2.88963 0.00001 -0.00013 -0.00169 -0.00182 -2.89145 D32 -2.87977 0.00001 0.00006 -0.00224 -0.00218 -2.88195 D33 -0.77133 0.00001 -0.00006 -0.00225 -0.00232 -0.77364 D34 1.27282 0.00001 -0.00004 -0.00204 -0.00208 1.27074 D35 1.35192 0.00002 -0.00005 -0.00212 -0.00217 1.34975 D36 -2.82282 0.00002 -0.00017 -0.00213 -0.00231 -2.82513 D37 -0.77867 0.00003 -0.00015 -0.00192 -0.00207 -0.78074 D38 0.26931 -0.00004 0.00026 -0.00017 0.00008 0.26939 D39 -2.89014 0.00002 0.00079 0.00384 0.00463 -2.88551 D40 -1.85060 -0.00001 0.00025 0.00035 0.00060 -1.85001 D41 1.27314 0.00005 0.00078 0.00436 0.00514 1.27828 D42 2.39683 0.00001 0.00024 0.00013 0.00037 2.39719 D43 -0.76262 0.00007 0.00077 0.00414 0.00491 -0.75771 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006630 0.001800 NO RMS Displacement 0.001910 0.001200 NO Predicted change in Energy=-1.639924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462080 2.024780 -0.969350 2 6 0 0.542444 2.302787 0.086107 3 6 0 0.029278 3.270275 1.135924 4 6 0 -0.709610 4.431155 0.503261 5 6 0 -1.887575 3.952438 -0.324250 6 6 0 -1.551953 2.774490 -1.161043 7 1 0 -0.247420 1.155212 -1.610014 8 1 0 0.844262 1.341517 0.581607 9 1 0 -0.660246 2.729820 1.836188 10 1 0 -1.072565 5.128613 1.302120 11 1 0 -2.739146 3.675696 0.356219 12 1 0 -2.273663 2.539228 -1.958858 13 1 0 -2.247237 4.790346 -0.979339 14 1 0 -0.003539 5.006991 -0.150942 15 1 0 0.889953 3.655463 1.742014 16 1 0 1.463200 2.727524 -0.400272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483357 0.000000 3 C 2.494969 1.517066 0.000000 4 C 2.832048 2.504317 1.514549 0.000000 5 C 2.482751 2.965592 2.504352 1.517085 0.000000 6 C 1.336650 2.482818 2.832340 2.494792 1.483383 7 H 1.101217 2.194913 3.477101 3.925730 3.488233 8 H 2.139824 1.122789 2.166004 3.459265 3.885926 9 H 2.899551 2.166011 1.121564 2.161867 2.769228 10 H 3.894361 3.474512 2.166818 1.120874 2.166266 11 H 3.109291 3.567447 2.904562 2.170566 1.124632 12 H 2.127349 3.488301 3.926276 3.476734 2.195033 13 H 3.291692 3.886572 3.459403 2.165968 1.122759 14 H 3.126281 2.768937 2.161778 1.121653 2.166036 15 H 3.440729 2.166223 1.120926 2.166750 3.474522 16 H 2.127064 1.124615 2.170393 2.905138 3.568457 6 7 8 9 10 6 C 0.000000 7 H 2.127309 0.000000 8 H 3.291214 2.455541 0.000000 9 H 3.127384 3.811316 2.401021 0.000000 10 H 3.440767 4.994928 4.305283 2.491876 0.000000 11 H 2.126896 4.053100 4.282523 2.721547 2.404826 12 H 1.101237 2.478478 4.196419 4.128174 4.333766 13 H 2.140119 4.196572 4.887570 3.832949 2.588307 14 H 2.898611 4.126085 3.832897 3.092808 1.808037 15 H 3.894452 4.333701 2.589011 1.807982 2.493021 16 H 3.110004 2.619516 1.807813 3.083955 3.885031 11 12 13 14 15 11 H 0.000000 12 H 2.620652 0.000000 13 H 1.807798 2.455135 0.000000 14 H 3.084332 3.809446 2.401532 0.000000 15 H 3.884739 4.995088 4.305308 2.491634 0.000000 16 H 4.373902 4.053244 4.284610 2.722032 2.403970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665862 1.292313 0.044296 2 6 0 1.478673 0.053201 0.109767 3 6 0 0.694677 -1.178164 -0.303244 4 6 0 -0.692953 -1.178890 0.303666 5 6 0 -1.478734 0.051010 -0.110389 6 6 0 -0.667845 1.291382 -0.044349 7 1 0 1.234403 2.234375 0.088549 8 1 0 2.380689 0.158939 -0.550417 9 1 0 0.609992 -1.209018 -1.421181 10 1 0 -1.244889 -2.100535 -0.016170 11 1 0 -1.851138 -0.076111 -1.163932 12 1 0 -1.237902 2.232658 -0.086275 13 1 0 -2.381686 0.155106 0.548724 14 1 0 -0.607980 -1.208428 1.421706 15 1 0 1.247901 -2.098725 0.017671 16 1 0 1.852525 -0.073367 1.162845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7982803 4.5953208 2.5869656 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2557688687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000099 -0.000056 -0.001217 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.161946114087E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047471 0.000026758 -0.000035836 2 6 0.000019026 0.000066282 0.000025017 3 6 0.000043113 0.000110454 -0.000077084 4 6 -0.000010379 -0.000083965 0.000052712 5 6 -0.000003177 -0.000063513 0.000136076 6 6 0.000094077 0.000048810 -0.000103802 7 1 -0.000006211 -0.000031804 0.000009912 8 1 0.000029384 -0.000017452 0.000012588 9 1 -0.000050544 -0.000030924 0.000024297 10 1 0.000040616 -0.000034830 -0.000031160 11 1 0.000015715 0.000054709 0.000000361 12 1 -0.000026398 -0.000021530 0.000032719 13 1 -0.000020357 0.000010928 -0.000026012 14 1 0.000003280 0.000003038 -0.000017225 15 1 -0.000077426 -0.000016717 -0.000024234 16 1 -0.000003248 -0.000020244 0.000021672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136076 RMS 0.000047719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123345 RMS 0.000024670 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.42D-06 DEPred=-1.64D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 2.2205D+00 5.5931D-02 Trust test= 8.64D-01 RLast= 1.86D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00504 0.00822 0.01422 0.01640 Eigenvalues --- 0.02957 0.03331 0.04111 0.04335 0.04913 Eigenvalues --- 0.05233 0.05650 0.05811 0.07205 0.08126 Eigenvalues --- 0.08229 0.09266 0.09379 0.09516 0.11611 Eigenvalues --- 0.12212 0.15872 0.15961 0.18746 0.19208 Eigenvalues --- 0.21725 0.26354 0.27769 0.28855 0.33205 Eigenvalues --- 0.35669 0.36788 0.37106 0.37222 0.37230 Eigenvalues --- 0.37230 0.37245 0.37279 0.38381 0.41405 Eigenvalues --- 0.45075 0.66344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28434519D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92765 0.08666 -0.03413 0.01983 Iteration 1 RMS(Cart)= 0.00077236 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80314 0.00004 -0.00004 0.00023 0.00019 2.80332 R2 2.52590 -0.00002 -0.00002 0.00002 0.00000 2.52590 R3 2.08100 0.00002 -0.00003 0.00011 0.00008 2.08108 R4 2.86684 -0.00003 0.00008 -0.00019 -0.00011 2.86673 R5 2.12176 0.00003 -0.00003 0.00014 0.00012 2.12188 R6 2.12521 -0.00002 -0.00002 -0.00001 -0.00003 2.12519 R7 2.86208 -0.00012 0.00007 -0.00040 -0.00033 2.86175 R8 2.11945 0.00006 0.00001 0.00024 0.00025 2.11970 R9 2.11824 -0.00008 -0.00001 -0.00022 -0.00023 2.11801 R10 2.86688 -0.00006 -0.00003 -0.00006 -0.00009 2.86678 R11 2.11815 -0.00006 0.00000 -0.00018 -0.00018 2.11797 R12 2.11962 0.00001 0.00000 0.00012 0.00012 2.11974 R13 2.80319 0.00003 -0.00003 0.00009 0.00007 2.80325 R14 2.12525 -0.00003 -0.00001 -0.00005 -0.00006 2.12519 R15 2.12171 0.00003 0.00002 0.00013 0.00015 2.12186 R16 2.08104 0.00000 0.00000 0.00002 0.00001 2.08105 A1 2.15207 -0.00002 -0.00006 0.00001 -0.00004 2.15203 A2 2.01522 0.00000 0.00004 -0.00006 -0.00002 2.01520 A3 2.11578 0.00001 0.00003 0.00005 0.00007 2.11585 A4 1.96366 -0.00002 -0.00007 -0.00035 -0.00041 1.96325 A5 1.91303 0.00001 0.00007 0.00002 0.00008 1.91311 A6 1.89388 0.00001 -0.00006 0.00043 0.00037 1.89425 A7 1.90873 0.00000 0.00008 -0.00005 0.00003 1.90875 A8 1.91279 0.00000 0.00002 0.00011 0.00013 1.91292 A9 1.86933 -0.00001 -0.00003 -0.00015 -0.00018 1.86915 A10 1.94419 0.00003 -0.00004 -0.00018 -0.00021 1.94397 A11 1.90997 0.00000 -0.00004 -0.00008 -0.00012 1.90985 A12 1.91091 -0.00001 0.00006 0.00024 0.00030 1.91121 A13 1.90735 -0.00001 -0.00001 -0.00005 -0.00006 1.90728 A14 1.91459 -0.00001 0.00005 0.00001 0.00006 1.91466 A15 1.87553 0.00000 -0.00003 0.00007 0.00004 1.87558 A16 1.94421 0.00001 0.00002 -0.00033 -0.00030 1.94390 A17 1.91474 -0.00001 0.00001 -0.00007 -0.00006 1.91468 A18 1.90714 0.00000 0.00004 0.00014 0.00017 1.90731 A19 1.91099 0.00000 -0.00001 0.00029 0.00028 1.91127 A20 1.90989 0.00000 -0.00001 -0.00008 -0.00009 1.90980 A21 1.87557 0.00000 -0.00005 0.00006 0.00001 1.87558 A22 1.96340 0.00000 0.00008 -0.00030 -0.00022 1.96319 A23 1.91299 -0.00003 0.00000 -0.00010 -0.00010 1.91289 A24 1.90868 0.00002 0.00001 0.00014 0.00014 1.90883 A25 1.89361 0.00004 0.00003 0.00058 0.00061 1.89422 A26 1.91343 -0.00002 -0.00008 -0.00022 -0.00030 1.91313 A27 1.86932 -0.00001 -0.00005 -0.00009 -0.00014 1.86919 A28 2.15194 -0.00001 0.00008 -0.00010 -0.00002 2.15192 A29 2.11582 0.00001 -0.00002 0.00010 0.00008 2.11590 A30 2.01534 0.00000 -0.00006 -0.00001 -0.00007 2.01527 D1 0.26823 -0.00001 0.00047 0.00006 0.00053 0.26876 D2 2.39598 -0.00001 0.00056 -0.00022 0.00034 2.39632 D3 -1.85127 -0.00001 0.00053 -0.00015 0.00038 -1.85089 D4 -2.88858 0.00001 0.00108 0.00012 0.00120 -2.88737 D5 -0.76083 0.00001 0.00118 -0.00016 0.00102 -0.75981 D6 1.27510 0.00001 0.00115 -0.00009 0.00106 1.27616 D7 -0.01899 -0.00001 -0.00002 0.00002 0.00000 -0.01899 D8 3.13666 0.00003 0.00050 0.00090 0.00140 3.13806 D9 3.13867 -0.00003 -0.00067 -0.00004 -0.00071 3.13796 D10 0.01113 0.00001 -0.00015 0.00084 0.00069 0.01182 D11 -0.75979 0.00000 -0.00040 -0.00077 -0.00118 -0.76097 D12 1.35121 0.00000 -0.00046 -0.00101 -0.00148 1.34974 D13 -2.88053 0.00000 -0.00049 -0.00083 -0.00132 -2.88185 D14 -2.88998 -0.00001 -0.00049 -0.00053 -0.00103 -2.89101 D15 -0.77897 -0.00001 -0.00055 -0.00077 -0.00132 -0.78029 D16 1.27247 0.00000 -0.00058 -0.00059 -0.00117 1.27130 D17 1.34890 0.00000 -0.00052 -0.00038 -0.00090 1.34800 D18 -2.82328 0.00001 -0.00058 -0.00062 -0.00120 -2.82448 D19 -0.77184 0.00001 -0.00060 -0.00044 -0.00104 -0.77288 D20 1.02622 0.00003 -0.00007 0.00143 0.00137 1.02759 D21 -3.13815 0.00002 -0.00006 0.00153 0.00148 -3.13667 D22 -1.08610 0.00001 -0.00009 0.00165 0.00156 -1.08454 D23 -1.08632 0.00001 0.00001 0.00169 0.00170 -1.08463 D24 1.03249 0.00001 0.00002 0.00179 0.00181 1.03430 D25 3.08454 0.00000 -0.00001 0.00191 0.00189 3.08643 D26 -3.13837 0.00003 0.00002 0.00163 0.00165 -3.13673 D27 -1.01956 0.00002 0.00003 0.00173 0.00176 -1.01780 D28 1.03250 0.00001 -0.00001 0.00184 0.00184 1.03433 D29 -0.76096 -0.00002 0.00048 -0.00112 -0.00065 -0.76160 D30 1.34735 0.00001 0.00057 -0.00065 -0.00008 1.34727 D31 -2.89145 -0.00001 0.00052 -0.00074 -0.00023 -2.89168 D32 -2.88195 -0.00001 0.00046 -0.00102 -0.00056 -2.88251 D33 -0.77364 0.00002 0.00055 -0.00055 0.00000 -0.77364 D34 1.27074 0.00001 0.00050 -0.00063 -0.00014 1.27060 D35 1.34975 -0.00001 0.00053 -0.00121 -0.00069 1.34906 D36 -2.82513 0.00002 0.00062 -0.00074 -0.00012 -2.82525 D37 -0.78074 0.00000 0.00057 -0.00083 -0.00026 -0.78101 D38 0.26939 0.00001 -0.00045 0.00048 0.00003 0.26942 D39 -2.88551 -0.00002 -0.00095 -0.00035 -0.00130 -2.88681 D40 -1.85001 0.00002 -0.00052 0.00040 -0.00012 -1.85013 D41 1.27828 -0.00002 -0.00102 -0.00043 -0.00145 1.27683 D42 2.39719 0.00002 -0.00044 0.00030 -0.00014 2.39705 D43 -0.75771 -0.00002 -0.00094 -0.00053 -0.00147 -0.75918 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002548 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-2.883396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461870 2.025025 -0.969484 2 6 0 0.542817 2.303209 0.085909 3 6 0 0.028849 3.270042 1.135855 4 6 0 -0.709305 4.431096 0.503073 5 6 0 -1.887512 3.952492 -0.324069 6 6 0 -1.551877 2.774590 -1.160984 7 1 0 -0.247463 1.155065 -1.609771 8 1 0 0.845201 1.341939 0.581202 9 1 0 -0.661594 2.729087 1.835036 10 1 0 -1.071589 5.128925 1.301782 11 1 0 -2.738984 3.676299 0.356694 12 1 0 -2.274409 2.538548 -1.957835 13 1 0 -2.247234 4.790297 -0.979393 14 1 0 -0.003102 5.006384 -0.151581 15 1 0 0.888718 3.654838 1.743111 16 1 0 1.463456 2.728501 -0.400173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483455 0.000000 3 C 2.494659 1.517009 0.000000 4 C 2.831753 2.503945 1.514375 0.000000 5 C 2.482769 2.965589 2.503908 1.517036 0.000000 6 C 1.336651 2.482879 2.831897 2.494599 1.483418 7 H 1.101257 2.195019 3.476771 3.925530 3.488322 8 H 2.140016 1.122849 2.166022 3.459117 3.886158 9 H 2.898436 2.165970 1.121694 2.161768 2.767911 10 H 3.894175 3.474094 2.166551 1.120782 2.166361 11 H 3.109775 3.567761 2.903969 2.170425 1.124600 12 H 2.127403 3.488415 3.925684 3.476687 2.195021 13 H 3.291557 3.886497 3.459191 2.166092 1.122839 14 H 3.125370 2.767957 2.161804 1.121717 2.165974 15 H 3.440719 2.166303 1.120804 2.166552 3.474087 16 H 2.127410 1.124600 2.170425 2.904405 3.568323 6 7 8 9 10 6 C 0.000000 7 H 2.127385 0.000000 8 H 3.291457 2.455442 0.000000 9 H 3.125830 3.809953 2.401398 0.000000 10 H 3.440754 4.994786 4.305181 2.492324 0.000000 11 H 2.127357 4.053552 4.283226 2.719974 2.404895 12 H 1.101244 2.478646 4.196493 4.125936 4.333812 13 H 2.139993 4.196590 4.887718 3.831952 2.588546 14 H 2.898018 4.125372 3.832069 3.092951 1.808022 15 H 3.894240 4.333773 2.588712 1.808019 2.492088 16 H 3.110175 2.620319 1.807731 3.084153 3.883959 11 12 13 14 15 11 H 0.000000 12 H 2.620563 0.000000 13 H 1.807744 2.455291 0.000000 14 H 3.084238 3.809410 2.401686 0.000000 15 H 3.883662 4.994845 4.305286 2.492363 0.000000 16 H 4.373976 4.053890 4.284357 2.720541 2.404598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666276 1.292018 0.044439 2 6 0 1.478699 0.052540 0.110036 3 6 0 0.694031 -1.178067 -0.303749 4 6 0 -0.693070 -1.178542 0.303936 5 6 0 -1.478691 0.051331 -0.110325 6 6 0 -0.667426 1.291499 -0.044298 7 1 0 1.235239 2.233904 0.088016 8 1 0 2.381061 0.157983 -0.549824 9 1 0 0.608565 -1.207534 -1.421795 10 1 0 -1.245079 -2.100293 -0.015145 11 1 0 -1.851478 -0.076249 -1.163643 12 1 0 -1.237175 2.232906 -0.087640 13 1 0 -2.381547 0.155985 0.548966 14 1 0 -0.607605 -1.207469 1.422018 15 1 0 1.246818 -2.099250 0.015706 16 1 0 1.852285 -0.074663 1.163116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989888 4.5954742 2.5874468 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2595986160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000049 0.000161 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.161949132717E-01 A.U. after 8 cycles NFock= 7 Conv=0.64D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011220 -0.000018348 -0.000009499 2 6 0.000009262 -0.000003917 -0.000015619 3 6 0.000026698 0.000001989 0.000016887 4 6 -0.000014174 0.000018589 -0.000018998 5 6 -0.000017357 0.000018401 0.000024582 6 6 0.000004530 -0.000020108 -0.000004648 7 1 -0.000003906 0.000009063 0.000011297 8 1 0.000005046 0.000007498 -0.000011897 9 1 0.000000259 0.000002274 -0.000003894 10 1 0.000002003 0.000010180 -0.000004722 11 1 0.000011274 0.000007109 -0.000018964 12 1 0.000009444 0.000004875 0.000001741 13 1 -0.000004058 -0.000004172 0.000009475 14 1 -0.000008491 -0.000011071 0.000011961 15 1 -0.000011011 -0.000008546 0.000007738 16 1 -0.000020740 -0.000013818 0.000004560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026698 RMS 0.000012168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026609 RMS 0.000007256 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -3.02D-07 DEPred=-2.88D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.37D-03 DXMaxT set to 1.32D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00421 0.00840 0.01435 0.01671 Eigenvalues --- 0.02918 0.03349 0.04134 0.04376 0.04913 Eigenvalues --- 0.05221 0.05645 0.05785 0.07386 0.08123 Eigenvalues --- 0.08229 0.09267 0.09482 0.09591 0.11615 Eigenvalues --- 0.12201 0.15880 0.15965 0.18742 0.19154 Eigenvalues --- 0.21863 0.26359 0.27842 0.28877 0.34633 Eigenvalues --- 0.36162 0.36739 0.37073 0.37229 0.37230 Eigenvalues --- 0.37235 0.37258 0.37656 0.37859 0.41938 Eigenvalues --- 0.45325 0.67527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.52491640D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99634 0.01327 -0.01874 -0.00079 0.00993 Iteration 1 RMS(Cart)= 0.00030079 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80332 -0.00001 0.00000 -0.00004 -0.00004 2.80329 R2 2.52590 0.00000 -0.00001 0.00000 0.00000 2.52590 R3 2.08108 -0.00001 -0.00002 -0.00002 -0.00004 2.08104 R4 2.86673 0.00002 0.00003 0.00003 0.00006 2.86679 R5 2.12188 -0.00001 -0.00001 -0.00002 -0.00003 2.12185 R6 2.12519 -0.00002 -0.00001 -0.00006 -0.00007 2.12512 R7 2.86175 0.00003 0.00004 0.00001 0.00006 2.86181 R8 2.11970 0.00000 0.00003 -0.00003 0.00000 2.11970 R9 2.11801 -0.00001 -0.00003 -0.00001 -0.00004 2.11797 R10 2.86678 0.00000 0.00002 -0.00004 -0.00003 2.86676 R11 2.11797 0.00000 -0.00001 0.00000 -0.00001 2.11796 R12 2.11974 -0.00002 0.00001 -0.00005 -0.00004 2.11970 R13 2.80325 0.00002 -0.00001 0.00010 0.00008 2.80334 R14 2.12519 -0.00002 -0.00002 -0.00005 -0.00007 2.12512 R15 2.12186 -0.00001 0.00003 -0.00003 -0.00001 2.12185 R16 2.08105 -0.00001 -0.00001 -0.00001 -0.00002 2.08103 A1 2.15203 0.00000 -0.00003 -0.00003 -0.00006 2.15197 A2 2.01520 0.00000 0.00002 0.00001 0.00003 2.01523 A3 2.11585 0.00000 0.00001 0.00002 0.00003 2.11589 A4 1.96325 0.00000 -0.00009 0.00000 -0.00009 1.96316 A5 1.91311 0.00000 0.00004 -0.00001 0.00003 1.91314 A6 1.89425 -0.00001 0.00001 -0.00004 -0.00003 1.89422 A7 1.90875 0.00000 0.00005 0.00005 0.00010 1.90885 A8 1.91292 0.00000 0.00002 0.00003 0.00004 1.91296 A9 1.86915 0.00000 -0.00002 -0.00003 -0.00005 1.86910 A10 1.94397 0.00000 -0.00005 -0.00004 -0.00009 1.94388 A11 1.90985 0.00000 -0.00002 -0.00003 -0.00005 1.90980 A12 1.91121 0.00000 0.00003 0.00009 0.00012 1.91133 A13 1.90728 0.00000 0.00003 -0.00008 -0.00006 1.90722 A14 1.91466 0.00000 0.00003 0.00009 0.00012 1.91478 A15 1.87558 0.00000 -0.00001 -0.00002 -0.00004 1.87554 A16 1.94390 0.00000 0.00001 -0.00006 -0.00005 1.94386 A17 1.91468 0.00001 0.00000 0.00010 0.00010 1.91478 A18 1.90731 0.00000 0.00003 -0.00008 -0.00005 1.90726 A19 1.91127 0.00000 0.00001 0.00003 0.00005 1.91132 A20 1.90980 0.00000 -0.00001 0.00001 -0.00001 1.90980 A21 1.87558 0.00000 -0.00004 0.00000 -0.00004 1.87554 A22 1.96319 -0.00001 0.00005 -0.00006 0.00000 1.96318 A23 1.91289 0.00001 0.00000 0.00005 0.00005 1.91293 A24 1.90883 0.00000 0.00003 -0.00002 0.00001 1.90883 A25 1.89422 0.00000 0.00002 0.00001 0.00003 1.89425 A26 1.91313 0.00000 -0.00006 0.00005 0.00000 1.91313 A27 1.86919 -0.00001 -0.00004 -0.00004 -0.00008 1.86911 A28 2.15192 0.00001 0.00005 0.00001 0.00006 2.15198 A29 2.11590 -0.00001 0.00000 -0.00002 -0.00003 2.11588 A30 2.01527 0.00000 -0.00005 0.00001 -0.00004 2.01523 D1 0.26876 0.00000 0.00041 0.00009 0.00051 0.26926 D2 2.39632 0.00001 0.00044 0.00015 0.00059 2.39691 D3 -1.85089 0.00000 0.00044 0.00008 0.00053 -1.85036 D4 -2.88737 0.00000 0.00047 -0.00004 0.00043 -2.88695 D5 -0.75981 0.00001 0.00050 0.00002 0.00051 -0.75930 D6 1.27616 0.00000 0.00050 -0.00005 0.00045 1.27661 D7 -0.01899 0.00000 0.00004 -0.00015 -0.00011 -0.01910 D8 3.13806 0.00000 -0.00001 -0.00016 -0.00017 3.13789 D9 3.13796 0.00000 -0.00002 -0.00001 -0.00003 3.13793 D10 0.01182 0.00000 -0.00007 -0.00002 -0.00009 0.01173 D11 -0.76097 0.00000 -0.00044 -0.00011 -0.00054 -0.76152 D12 1.34974 0.00000 -0.00045 -0.00026 -0.00071 1.34903 D13 -2.88185 0.00000 -0.00046 -0.00026 -0.00072 -2.88257 D14 -2.89101 0.00000 -0.00046 -0.00013 -0.00059 -2.89160 D15 -0.78029 0.00000 -0.00048 -0.00028 -0.00076 -0.78105 D16 1.27130 0.00000 -0.00048 -0.00028 -0.00076 1.27054 D17 1.34800 0.00000 -0.00047 -0.00014 -0.00061 1.34739 D18 -2.82448 0.00000 -0.00049 -0.00029 -0.00078 -2.82526 D19 -0.77288 -0.00001 -0.00050 -0.00028 -0.00078 -0.77366 D20 1.02759 0.00000 0.00005 0.00017 0.00023 1.02782 D21 -3.13667 0.00000 0.00008 0.00025 0.00032 -3.13634 D22 -1.08454 0.00000 0.00005 0.00025 0.00030 -1.08423 D23 -1.08463 0.00000 0.00009 0.00030 0.00039 -1.08423 D24 1.03430 0.00000 0.00012 0.00037 0.00049 1.03479 D25 3.08643 0.00000 0.00009 0.00038 0.00047 3.08690 D26 -3.13673 0.00000 0.00008 0.00032 0.00040 -3.13633 D27 -1.01780 0.00001 0.00010 0.00040 0.00050 -1.01730 D28 1.03433 0.00000 0.00007 0.00040 0.00047 1.03481 D29 -0.76160 0.00000 0.00038 -0.00020 0.00017 -0.76143 D30 1.34727 0.00000 0.00043 -0.00019 0.00024 1.34750 D31 -2.89168 0.00000 0.00039 -0.00022 0.00018 -2.89150 D32 -2.88251 0.00000 0.00036 -0.00031 0.00005 -2.88246 D33 -0.77364 0.00000 0.00041 -0.00030 0.00011 -0.77353 D34 1.27060 0.00000 0.00038 -0.00033 0.00005 1.27065 D35 1.34906 0.00000 0.00041 -0.00033 0.00007 1.34913 D36 -2.82525 0.00000 0.00046 -0.00032 0.00013 -2.82512 D37 -0.78101 0.00000 0.00042 -0.00035 0.00007 -0.78094 D38 0.26942 0.00000 -0.00044 0.00020 -0.00023 0.26919 D39 -2.88681 0.00000 -0.00039 0.00021 -0.00017 -2.88698 D40 -1.85013 0.00000 -0.00047 0.00017 -0.00031 -1.85044 D41 1.27683 0.00000 -0.00042 0.00018 -0.00025 1.27658 D42 2.39705 0.00000 -0.00040 0.00017 -0.00023 2.39682 D43 -0.75918 0.00000 -0.00035 0.00019 -0.00017 -0.75935 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-2.032483D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4835 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3367 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1013 -DE/DX = 0.0 ! ! R4 R(2,3) 1.517 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1228 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1246 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1217 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1208 -DE/DX = 0.0 ! ! R10 R(4,5) 1.517 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1208 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1217 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4834 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1246 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1228 -DE/DX = 0.0 ! ! R16 R(6,12) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4627 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.2295 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.4859 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.6131 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.5325 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.3636 -DE/DX = 0.0 ! ! A8 A(3,2,16) 109.6022 -DE/DX = 0.0 ! ! A9 A(8,2,16) 107.0946 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.3815 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.4265 -DE/DX = 0.0 ! ! A12 A(2,3,15) 109.504 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2793 -DE/DX = 0.0 ! ! A14 A(4,3,15) 109.7017 -DE/DX = 0.0 ! ! A15 A(9,3,15) 107.4627 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.3775 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.703 -DE/DX = 0.0 ! ! A18 A(3,4,14) 109.2808 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.508 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.4237 -DE/DX = 0.0 ! ! A21 A(10,4,14) 107.4629 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.4823 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.6004 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.3678 -DE/DX = 0.0 ! ! A25 A(6,5,11) 108.5309 -DE/DX = 0.0 ! ! A26 A(6,5,13) 109.6144 -DE/DX = 0.0 ! ! A27 A(11,5,13) 107.0965 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.2958 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.2322 -DE/DX = 0.0 ! ! A30 A(5,6,12) 115.4665 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.3987 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 137.2992 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -106.0483 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -165.4343 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -43.5339 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 73.1186 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.0879 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.7976 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.7917 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.6773 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -43.6006 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 77.3343 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -165.118 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.6425 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -44.7076 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 72.8401 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 77.2345 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -161.8306 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -44.2828 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 58.8766 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -179.7179 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -62.1393 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -62.1445 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 59.261 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 176.8396 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.7211 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -58.3156 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 59.263 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -43.6367 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 77.1927 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -165.6808 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -165.1557 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -44.3263 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 72.8002 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 77.2956 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -161.8751 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) -44.7485 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 15.4366 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -165.402 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -106.0046 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 73.1567 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 137.3409 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -43.4978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461870 2.025025 -0.969484 2 6 0 0.542817 2.303209 0.085909 3 6 0 0.028849 3.270042 1.135855 4 6 0 -0.709305 4.431096 0.503073 5 6 0 -1.887512 3.952492 -0.324069 6 6 0 -1.551877 2.774590 -1.160984 7 1 0 -0.247463 1.155065 -1.609771 8 1 0 0.845201 1.341939 0.581202 9 1 0 -0.661594 2.729087 1.835036 10 1 0 -1.071589 5.128925 1.301782 11 1 0 -2.738984 3.676299 0.356694 12 1 0 -2.274409 2.538548 -1.957835 13 1 0 -2.247234 4.790297 -0.979393 14 1 0 -0.003102 5.006384 -0.151581 15 1 0 0.888718 3.654838 1.743111 16 1 0 1.463456 2.728501 -0.400173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483455 0.000000 3 C 2.494659 1.517009 0.000000 4 C 2.831753 2.503945 1.514375 0.000000 5 C 2.482769 2.965589 2.503908 1.517036 0.000000 6 C 1.336651 2.482879 2.831897 2.494599 1.483418 7 H 1.101257 2.195019 3.476771 3.925530 3.488322 8 H 2.140016 1.122849 2.166022 3.459117 3.886158 9 H 2.898436 2.165970 1.121694 2.161768 2.767911 10 H 3.894175 3.474094 2.166551 1.120782 2.166361 11 H 3.109775 3.567761 2.903969 2.170425 1.124600 12 H 2.127403 3.488415 3.925684 3.476687 2.195021 13 H 3.291557 3.886497 3.459191 2.166092 1.122839 14 H 3.125370 2.767957 2.161804 1.121717 2.165974 15 H 3.440719 2.166303 1.120804 2.166552 3.474087 16 H 2.127410 1.124600 2.170425 2.904405 3.568323 6 7 8 9 10 6 C 0.000000 7 H 2.127385 0.000000 8 H 3.291457 2.455442 0.000000 9 H 3.125830 3.809953 2.401398 0.000000 10 H 3.440754 4.994786 4.305181 2.492324 0.000000 11 H 2.127357 4.053552 4.283226 2.719974 2.404895 12 H 1.101244 2.478646 4.196493 4.125936 4.333812 13 H 2.139993 4.196590 4.887718 3.831952 2.588546 14 H 2.898018 4.125372 3.832069 3.092951 1.808022 15 H 3.894240 4.333773 2.588712 1.808019 2.492088 16 H 3.110175 2.620319 1.807731 3.084153 3.883959 11 12 13 14 15 11 H 0.000000 12 H 2.620563 0.000000 13 H 1.807744 2.455291 0.000000 14 H 3.084238 3.809410 2.401686 0.000000 15 H 3.883662 4.994845 4.305286 2.492363 0.000000 16 H 4.373976 4.053890 4.284357 2.720541 2.404598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666276 1.292018 0.044439 2 6 0 1.478699 0.052540 0.110036 3 6 0 0.694031 -1.178067 -0.303749 4 6 0 -0.693070 -1.178542 0.303936 5 6 0 -1.478691 0.051331 -0.110325 6 6 0 -0.667426 1.291499 -0.044298 7 1 0 1.235239 2.233904 0.088016 8 1 0 2.381061 0.157983 -0.549824 9 1 0 0.608565 -1.207534 -1.421795 10 1 0 -1.245079 -2.100293 -0.015145 11 1 0 -1.851478 -0.076249 -1.163643 12 1 0 -1.237175 2.232906 -0.087640 13 1 0 -2.381547 0.155985 0.548966 14 1 0 -0.607605 -1.207469 1.422018 15 1 0 1.246818 -2.099250 0.015706 16 1 0 1.852285 -0.074663 1.163116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989888 4.5954742 2.5874468 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42255 -1.15703 -1.15638 -0.87482 -0.84280 Alpha occ. eigenvalues -- -0.66914 -0.62303 -0.56231 -0.53617 -0.51906 Alpha occ. eigenvalues -- -0.49396 -0.48212 -0.47906 -0.42094 -0.41426 Alpha occ. eigenvalues -- -0.40527 -0.34877 Alpha virt. eigenvalues -- 0.04878 0.14048 0.14081 0.14468 0.16219 Alpha virt. eigenvalues -- 0.16363 0.16449 0.16612 0.17092 0.17787 Alpha virt. eigenvalues -- 0.18072 0.18074 0.18836 0.19453 0.19775 Alpha virt. eigenvalues -- 0.21311 0.22305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166063 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129332 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154250 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129342 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166061 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.880582 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915047 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.919214 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.922132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913379 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.915047 0.000000 0.000000 0.000000 14 H 0.000000 0.919210 0.000000 0.000000 15 H 0.000000 0.000000 0.922138 0.000000 16 H 0.000000 0.000000 0.000000 0.913380 Mulliken charges: 1 1 C -0.166063 2 C -0.129332 3 C -0.154253 4 C -0.154250 5 C -0.129342 6 C -0.166061 7 H 0.119418 8 H 0.084953 9 H 0.080786 10 H 0.077868 11 H 0.086621 12 H 0.119431 13 H 0.084953 14 H 0.080790 15 H 0.077862 16 H 0.086620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046645 2 C 0.042241 3 C 0.004396 4 C 0.004408 5 C 0.042231 6 C -0.046631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.1831 Z= -0.0001 Tot= 0.1831 N-N= 1.452595986160D+02 E-N=-2.460875453436D+02 KE=-2.164870899407D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RAM1|ZDO|C6H10|AM5713|05-Feb-2016| 0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Cyclohexa ne Opt AM1 from scratch||0,1|C,-0.461869741,2.0250253966,-0.969484495| C,0.5428174575,2.3032086589,0.0859090709|C,0.0288490437,3.2700416098,1 .1358549155|C,-0.7093046193,4.4310962567,0.5030726744|C,-1.8875121945, 3.9524915104,-0.3240689586|C,-1.5518770978,2.7745902716,-1.1609844084| H,-0.2474627035,1.1550648556,-1.6097706263|H,0.8452008529,1.3419385153 ,0.5812018386|H,-0.661593892,2.7290866791,1.835036466|H,-1.0715888678, 5.1289245729,1.3017823254|H,-2.738983977,3.6762987843,0.3566942869|H,- 2.2744092635,2.5385484286,-1.9578347888|H,-2.2472339375,4.7902965264,- 0.9793931106|H,-0.0031016478,5.0063842886,-0.1515807635|H,0.8887179175 ,3.6548382412,1.7431106139|H,1.4634557901,2.7285010339,-0.4001731104|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0161949|RMSD=6.399e-009|RMSF= 1.217e-005|Dipole=0.0194521,0.0422671,0.0550203|PG=C01 [X(C6H10)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 13:49:35 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" -------------------------------- Cyclohexane Opt AM1 from scratch -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.461869741,2.0250253966,-0.969484495 C,0,0.5428174575,2.3032086589,0.0859090709 C,0,0.0288490437,3.2700416098,1.1358549155 C,0,-0.7093046193,4.4310962567,0.5030726744 C,0,-1.8875121945,3.9524915104,-0.3240689586 C,0,-1.5518770978,2.7745902716,-1.1609844084 H,0,-0.2474627035,1.1550648556,-1.6097706263 H,0,0.8452008529,1.3419385153,0.5812018386 H,0,-0.661593892,2.7290866791,1.835036466 H,0,-1.0715888678,5.1289245729,1.3017823254 H,0,-2.738983977,3.6762987843,0.3566942869 H,0,-2.2744092635,2.5385484286,-1.9578347888 H,0,-2.2472339375,4.7902965264,-0.9793931106 H,0,-0.0031016478,5.0063842886,-0.1515807635 H,0,0.8887179175,3.6548382412,1.7431106139 H,0,1.4634557901,2.7285010339,-0.4001731104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4835 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3367 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1013 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.517 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1228 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1246 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1217 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1208 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.517 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1208 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1217 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4834 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1246 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1228 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.1012 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.3025 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4627 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2295 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.4859 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 109.6131 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.5325 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.3636 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 109.6022 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 107.0946 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.3815 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.4265 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 109.504 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.2793 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 109.7017 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 107.4627 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.3775 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.703 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 109.2808 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.508 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 109.4237 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 107.4629 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.4823 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 109.6004 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 109.3678 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 108.5309 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 109.6144 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 107.0965 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.2958 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.2322 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 115.4665 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 15.3987 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 137.2992 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -106.0483 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -165.4343 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -43.5339 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 73.1186 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.0879 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.7976 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.7917 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.6773 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -43.6006 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 77.3343 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -165.118 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.6425 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -44.7076 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 72.8401 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 77.2345 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -161.8306 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) -44.2828 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 58.8766 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -179.7179 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -62.1393 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -62.1445 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 59.261 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 176.8396 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) -179.7211 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -58.3156 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 59.263 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -43.6367 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 77.1927 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -165.6808 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -165.1557 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -44.3263 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 72.8002 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 77.2956 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -161.8751 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) -44.7485 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 15.4366 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) -165.402 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -106.0046 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 73.1567 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 137.3409 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -43.4978 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461870 2.025025 -0.969484 2 6 0 0.542817 2.303209 0.085909 3 6 0 0.028849 3.270042 1.135855 4 6 0 -0.709305 4.431096 0.503073 5 6 0 -1.887512 3.952492 -0.324069 6 6 0 -1.551877 2.774590 -1.160984 7 1 0 -0.247463 1.155065 -1.609771 8 1 0 0.845201 1.341939 0.581202 9 1 0 -0.661594 2.729087 1.835036 10 1 0 -1.071589 5.128925 1.301782 11 1 0 -2.738984 3.676299 0.356694 12 1 0 -2.274409 2.538548 -1.957835 13 1 0 -2.247234 4.790297 -0.979393 14 1 0 -0.003102 5.006384 -0.151581 15 1 0 0.888718 3.654838 1.743111 16 1 0 1.463456 2.728501 -0.400173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483455 0.000000 3 C 2.494659 1.517009 0.000000 4 C 2.831753 2.503945 1.514375 0.000000 5 C 2.482769 2.965589 2.503908 1.517036 0.000000 6 C 1.336651 2.482879 2.831897 2.494599 1.483418 7 H 1.101257 2.195019 3.476771 3.925530 3.488322 8 H 2.140016 1.122849 2.166022 3.459117 3.886158 9 H 2.898436 2.165970 1.121694 2.161768 2.767911 10 H 3.894175 3.474094 2.166551 1.120782 2.166361 11 H 3.109775 3.567761 2.903969 2.170425 1.124600 12 H 2.127403 3.488415 3.925684 3.476687 2.195021 13 H 3.291557 3.886497 3.459191 2.166092 1.122839 14 H 3.125370 2.767957 2.161804 1.121717 2.165974 15 H 3.440719 2.166303 1.120804 2.166552 3.474087 16 H 2.127410 1.124600 2.170425 2.904405 3.568323 6 7 8 9 10 6 C 0.000000 7 H 2.127385 0.000000 8 H 3.291457 2.455442 0.000000 9 H 3.125830 3.809953 2.401398 0.000000 10 H 3.440754 4.994786 4.305181 2.492324 0.000000 11 H 2.127357 4.053552 4.283226 2.719974 2.404895 12 H 1.101244 2.478646 4.196493 4.125936 4.333812 13 H 2.139993 4.196590 4.887718 3.831952 2.588546 14 H 2.898018 4.125372 3.832069 3.092951 1.808022 15 H 3.894240 4.333773 2.588712 1.808019 2.492088 16 H 3.110175 2.620319 1.807731 3.084153 3.883959 11 12 13 14 15 11 H 0.000000 12 H 2.620563 0.000000 13 H 1.807744 2.455291 0.000000 14 H 3.084238 3.809410 2.401686 0.000000 15 H 3.883662 4.994845 4.305286 2.492363 0.000000 16 H 4.373976 4.053890 4.284357 2.720541 2.404598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666276 1.292018 0.044439 2 6 0 1.478699 0.052540 0.110036 3 6 0 0.694031 -1.178067 -0.303749 4 6 0 -0.693070 -1.178542 0.303936 5 6 0 -1.478691 0.051331 -0.110325 6 6 0 -0.667426 1.291499 -0.044298 7 1 0 1.235239 2.233904 0.088016 8 1 0 2.381061 0.157983 -0.549824 9 1 0 0.608565 -1.207534 -1.421795 10 1 0 -1.245079 -2.100293 -0.015145 11 1 0 -1.851478 -0.076249 -1.163643 12 1 0 -1.237175 2.232906 -0.087640 13 1 0 -2.381547 0.155985 0.548966 14 1 0 -0.607605 -1.207469 1.422018 15 1 0 1.246818 -2.099250 0.015706 16 1 0 1.852285 -0.074663 1.163116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989888 4.5954742 2.5874468 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2595986160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Cyclohexane Opt AM1 from scratch.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.161949132715E-01 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9993 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.82D-01 Max=3.58D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=1.95D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=1.97D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.62D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.13D-05 Max=3.34D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=5.69D-07 Max=2.48D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 3 RMS=6.18D-08 Max=3.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42255 -1.15703 -1.15638 -0.87482 -0.84280 Alpha occ. eigenvalues -- -0.66914 -0.62303 -0.56231 -0.53617 -0.51906 Alpha occ. eigenvalues -- -0.49396 -0.48212 -0.47906 -0.42094 -0.41426 Alpha occ. eigenvalues -- -0.40527 -0.34877 Alpha virt. eigenvalues -- 0.04878 0.14048 0.14081 0.14468 0.16219 Alpha virt. eigenvalues -- 0.16363 0.16449 0.16612 0.17092 0.17787 Alpha virt. eigenvalues -- 0.18072 0.18074 0.18836 0.19453 0.19775 Alpha virt. eigenvalues -- 0.21311 0.22305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166063 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129332 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154250 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129342 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166061 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.880582 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915047 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.919214 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.922132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913379 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.915047 0.000000 0.000000 0.000000 14 H 0.000000 0.919210 0.000000 0.000000 15 H 0.000000 0.000000 0.922138 0.000000 16 H 0.000000 0.000000 0.000000 0.913380 Mulliken charges: 1 1 C -0.166063 2 C -0.129332 3 C -0.154253 4 C -0.154250 5 C -0.129342 6 C -0.166061 7 H 0.119418 8 H 0.084953 9 H 0.080786 10 H 0.077868 11 H 0.086621 12 H 0.119431 13 H 0.084953 14 H 0.080790 15 H 0.077862 16 H 0.086620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046645 2 C 0.042241 3 C 0.004396 4 C 0.004408 5 C 0.042231 6 C -0.046631 APT charges: 1 1 C -0.115891 2 C -0.024202 3 C -0.027164 4 C -0.027153 5 C -0.024209 6 C -0.115916 7 H 0.088831 8 H 0.025664 9 H 0.017189 10 H 0.014264 11 H 0.021305 12 H 0.088854 13 H 0.025669 14 H 0.017195 15 H 0.014258 16 H 0.021309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027060 2 C 0.022772 3 C 0.004283 4 C 0.004305 5 C 0.022764 6 C -0.027062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.1831 Z= -0.0001 Tot= 0.1831 N-N= 1.452595986160D+02 E-N=-2.460875453412D+02 KE=-2.164870899409D+01 Exact polarizability: 65.864 0.007 46.232 2.802 0.003 36.207 Approx polarizability: 45.393 0.006 28.414 2.247 0.002 23.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8760 -0.0286 -0.0089 0.0192 1.7929 4.3400 Low frequencies --- 130.1100 243.0842 357.0683 Diagonal vibrational polarizability: 0.5093499 0.1196304 2.4389144 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 130.1100 243.0842 357.0683 Red. masses -- 1.7283 1.6855 1.8482 Frc consts -- 0.0172 0.0587 0.1388 IR Inten -- 0.2499 0.0424 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 -0.02 0.18 2 6 0.02 0.01 -0.14 0.01 0.04 -0.05 0.04 0.01 -0.04 3 6 -0.01 -0.04 0.06 0.06 -0.05 0.13 0.00 0.01 0.01 4 6 -0.01 0.04 0.06 -0.06 -0.05 -0.13 0.00 0.01 -0.01 5 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 -0.04 0.01 0.04 6 6 -0.02 0.00 0.09 0.00 0.02 0.06 0.01 -0.02 -0.18 7 1 -0.03 0.00 0.26 0.00 0.03 -0.12 -0.05 -0.01 0.43 8 1 -0.15 0.05 -0.37 -0.06 0.01 -0.16 -0.14 0.12 -0.28 9 1 -0.02 -0.21 0.06 0.26 -0.32 0.12 0.01 -0.02 0.01 10 1 -0.01 0.00 0.19 -0.03 0.04 -0.44 0.01 0.01 -0.04 11 1 0.30 -0.02 -0.24 -0.14 0.15 0.08 -0.35 -0.08 0.16 12 1 -0.03 0.00 0.26 0.00 0.03 0.12 0.05 -0.01 -0.43 13 1 -0.15 -0.05 -0.37 0.06 0.01 0.16 0.14 0.12 0.29 14 1 -0.02 0.21 0.06 -0.26 -0.32 -0.12 -0.01 -0.02 -0.01 15 1 -0.01 0.00 0.19 0.03 0.04 0.44 -0.01 0.01 0.04 16 1 0.30 0.02 -0.24 0.14 0.15 -0.08 0.35 -0.07 -0.16 4 5 6 A A A Frequencies -- 494.8283 525.1334 698.1303 Red. masses -- 2.3822 4.0170 1.5230 Frc consts -- 0.3437 0.6527 0.4374 IR Inten -- 1.7492 0.0250 17.2134 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 -0.01 0.01 -0.18 -0.07 -0.08 -0.10 0.01 2 6 0.05 0.07 -0.01 0.26 0.00 0.05 0.03 -0.04 0.05 3 6 -0.12 0.14 0.06 0.04 0.16 0.05 0.04 -0.01 0.02 4 6 -0.12 -0.14 0.06 -0.04 0.16 -0.05 0.04 0.01 0.02 5 6 0.05 -0.07 -0.01 -0.26 0.00 -0.05 0.03 0.04 0.05 6 6 0.09 -0.09 -0.01 -0.01 -0.18 0.07 -0.08 0.10 0.01 7 1 0.03 0.12 -0.07 -0.13 -0.08 -0.24 0.01 -0.12 -0.41 8 1 -0.06 -0.05 -0.17 0.22 -0.02 0.00 -0.14 0.09 -0.19 9 1 -0.31 0.39 0.05 0.07 0.30 0.04 -0.06 0.22 0.01 10 1 -0.04 -0.10 -0.24 0.14 0.03 0.02 0.01 0.10 -0.23 11 1 0.22 -0.09 -0.08 -0.33 0.08 -0.02 0.33 0.03 -0.08 12 1 0.03 -0.12 -0.07 0.13 -0.08 0.24 0.01 0.12 -0.41 13 1 -0.06 0.05 -0.17 -0.22 -0.02 0.00 -0.14 -0.09 -0.19 14 1 -0.31 -0.39 0.05 -0.07 0.30 -0.04 -0.06 -0.22 0.01 15 1 -0.04 0.10 -0.24 -0.14 0.03 -0.02 0.01 -0.10 -0.23 16 1 0.22 0.09 -0.08 0.33 0.08 0.02 0.33 -0.03 -0.08 7 8 9 A A A Frequencies -- 782.1296 836.4841 960.2153 Red. masses -- 1.3890 1.3302 1.3081 Frc consts -- 0.5006 0.5484 0.7106 IR Inten -- 20.8590 0.8716 0.2727 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.07 0.00 -0.03 0.01 0.01 0.01 -0.09 2 6 -0.03 0.02 0.02 0.04 0.01 -0.08 0.02 0.01 -0.01 3 6 -0.03 0.00 -0.05 0.00 0.04 -0.05 0.02 -0.04 0.04 4 6 -0.03 0.00 -0.05 0.00 0.04 0.05 -0.02 -0.04 -0.04 5 6 -0.03 -0.02 0.02 -0.04 0.01 0.08 -0.02 0.01 0.01 6 6 0.05 -0.07 0.07 0.00 -0.03 -0.01 -0.01 0.01 0.09 7 1 0.04 0.09 -0.55 -0.06 0.00 0.26 -0.04 0.01 0.59 8 1 -0.10 0.07 -0.07 0.26 0.02 0.25 0.04 -0.11 0.00 9 1 0.17 -0.22 -0.04 0.04 -0.29 -0.03 -0.03 0.19 0.03 10 1 -0.04 -0.07 0.22 0.02 0.11 -0.24 -0.04 -0.09 0.17 11 1 0.07 0.13 -0.04 0.32 -0.11 -0.05 0.02 0.22 -0.03 12 1 0.04 -0.09 -0.55 0.06 0.00 -0.26 0.04 0.01 -0.59 13 1 -0.10 -0.07 -0.07 -0.26 0.02 -0.25 -0.04 -0.11 0.00 14 1 0.17 0.22 -0.04 -0.04 -0.29 0.03 0.03 0.19 -0.03 15 1 -0.04 0.07 0.22 -0.02 0.12 0.24 0.04 -0.09 -0.17 16 1 0.07 -0.13 -0.04 -0.32 -0.11 0.06 -0.02 0.22 0.03 10 11 12 A A A Frequencies -- 976.7806 988.8148 1025.4878 Red. masses -- 1.4643 2.5591 2.2539 Frc consts -- 0.8231 1.4742 1.3965 IR Inten -- 7.3120 0.1508 0.2734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.07 0.07 0.14 -0.03 0.00 -0.04 -0.07 2 6 -0.01 0.00 -0.10 -0.13 -0.02 0.06 -0.11 -0.07 0.04 3 6 0.04 -0.05 0.05 0.08 -0.14 0.01 -0.11 0.14 0.01 4 6 0.04 0.05 0.05 0.08 0.14 0.01 0.11 0.14 -0.01 5 6 -0.01 0.00 -0.10 -0.13 0.02 0.06 0.11 -0.07 -0.04 6 6 0.00 -0.02 0.07 0.07 -0.14 -0.03 0.00 -0.04 0.07 7 1 0.01 0.03 -0.27 0.01 0.15 0.13 0.10 -0.12 0.24 8 1 0.15 0.03 0.16 -0.32 -0.04 -0.23 -0.23 -0.28 -0.19 9 1 -0.40 0.00 0.07 0.00 0.16 -0.01 0.05 -0.05 0.00 10 1 0.19 0.03 -0.22 0.03 0.26 -0.34 0.29 0.11 -0.30 11 1 -0.31 0.10 0.02 0.11 -0.11 -0.03 -0.08 -0.05 0.03 12 1 0.01 -0.03 -0.27 0.02 -0.15 0.13 -0.10 -0.12 -0.24 13 1 0.15 -0.03 0.16 -0.32 0.04 -0.23 0.23 -0.28 0.19 14 1 -0.40 0.00 0.07 0.00 -0.16 -0.01 -0.05 -0.05 0.00 15 1 0.19 -0.03 -0.22 0.03 -0.26 -0.34 -0.29 0.10 0.30 16 1 -0.31 -0.10 0.02 0.11 0.11 -0.03 0.08 -0.05 -0.03 13 14 15 A A A Frequencies -- 1053.6440 1091.6393 1121.6322 Red. masses -- 1.5748 1.7611 1.6991 Frc consts -- 1.0301 1.2365 1.2594 IR Inten -- 1.0070 0.2056 0.0310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.01 0.04 0.12 0.06 0.03 0.09 -0.09 2 6 0.12 0.02 0.00 0.08 -0.06 -0.05 0.06 -0.03 0.07 3 6 -0.03 -0.08 -0.01 -0.03 -0.01 0.05 0.01 -0.03 -0.07 4 6 -0.03 0.08 -0.01 0.03 -0.01 -0.05 -0.01 -0.03 0.07 5 6 0.12 -0.01 0.00 -0.08 -0.06 0.05 -0.06 -0.03 -0.07 6 6 -0.04 -0.06 0.01 -0.04 0.12 -0.06 -0.03 0.09 0.09 7 1 -0.33 0.23 -0.05 0.21 0.02 -0.09 0.09 0.04 0.15 8 1 0.17 0.01 0.10 0.18 -0.47 0.05 -0.02 0.30 0.00 9 1 0.04 0.05 -0.02 0.01 0.08 0.03 0.12 -0.16 -0.06 10 1 -0.42 0.30 -0.04 0.32 -0.20 0.00 0.17 -0.11 -0.05 11 1 0.02 -0.03 0.03 0.04 -0.04 0.00 -0.24 -0.45 0.06 12 1 -0.33 -0.23 -0.05 -0.21 0.02 0.09 -0.09 0.04 -0.15 13 1 0.16 -0.01 0.10 -0.18 -0.47 -0.05 0.02 0.30 0.00 14 1 0.04 -0.05 -0.02 -0.01 0.08 -0.03 -0.12 -0.16 0.06 15 1 -0.42 -0.30 -0.04 -0.32 -0.20 0.00 -0.17 -0.11 0.05 16 1 0.02 0.03 0.03 -0.04 -0.04 0.00 0.24 -0.45 -0.06 16 17 18 A A A Frequencies -- 1136.6416 1157.9091 1185.9985 Red. masses -- 1.1300 1.1948 1.1225 Frc consts -- 0.8602 0.9439 0.9302 IR Inten -- 5.6585 0.1246 0.1182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.02 -0.03 0.01 0.02 -0.01 0.00 2 6 0.02 0.00 0.05 -0.05 0.00 -0.06 -0.03 0.04 -0.04 3 6 -0.01 -0.01 0.00 0.03 0.01 0.03 0.00 0.00 0.03 4 6 -0.01 0.01 0.00 -0.03 0.01 -0.03 0.00 0.00 0.03 5 6 0.02 0.00 0.05 0.05 0.00 0.06 -0.03 -0.04 -0.04 6 6 0.01 -0.01 -0.05 0.02 -0.03 -0.01 0.02 0.01 0.00 7 1 -0.11 0.07 0.13 0.08 -0.09 -0.02 0.28 -0.17 0.01 8 1 -0.04 0.37 0.02 -0.02 0.34 0.04 0.00 0.46 0.06 9 1 -0.22 -0.16 0.02 0.26 0.27 -0.01 0.16 0.19 0.01 10 1 0.08 -0.05 0.00 0.37 -0.24 0.02 -0.26 0.15 0.02 11 1 0.10 0.47 -0.05 0.16 -0.02 0.01 -0.12 0.00 0.00 12 1 -0.11 -0.07 0.13 -0.08 -0.09 0.02 0.28 0.17 0.01 13 1 -0.04 -0.37 0.02 0.02 0.34 -0.04 0.00 -0.46 0.06 14 1 -0.22 0.16 0.02 -0.26 0.27 0.01 0.16 -0.19 0.01 15 1 0.08 0.05 0.00 -0.37 -0.24 -0.02 -0.26 -0.15 0.02 16 1 0.10 -0.47 -0.05 -0.16 -0.02 -0.01 -0.12 0.00 0.00 19 20 21 A A A Frequencies -- 1205.0914 1224.5861 1233.1295 Red. masses -- 1.1537 1.3245 1.2400 Frc consts -- 0.9872 1.1702 1.1109 IR Inten -- 0.0588 0.0009 0.9199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.03 -0.03 0.02 0.00 0.03 -0.03 -0.04 -0.05 3 6 0.04 0.03 0.05 0.03 -0.01 -0.11 0.02 0.04 0.06 4 6 -0.04 0.03 -0.05 -0.03 -0.01 0.11 0.02 -0.04 0.06 5 6 0.01 -0.03 0.03 -0.02 0.00 -0.03 -0.03 0.04 -0.05 6 6 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.00 7 1 0.47 -0.28 0.03 0.33 -0.20 0.01 -0.14 0.09 -0.01 8 1 0.03 0.06 0.03 0.00 -0.02 -0.01 0.02 -0.19 -0.01 9 1 -0.05 0.10 0.04 0.21 -0.13 -0.10 0.36 0.29 0.02 10 1 -0.31 0.17 0.05 0.05 -0.01 -0.03 0.00 0.00 0.02 11 1 0.02 -0.20 0.03 -0.10 0.49 -0.05 -0.08 0.45 -0.07 12 1 -0.47 -0.28 -0.03 -0.33 -0.20 -0.01 -0.14 -0.09 -0.01 13 1 -0.03 0.06 -0.03 0.00 -0.02 0.01 0.02 0.19 -0.01 14 1 0.05 0.10 -0.04 -0.21 -0.13 0.10 0.36 -0.29 0.02 15 1 0.31 0.17 -0.05 -0.05 -0.01 0.03 0.00 0.00 0.02 16 1 -0.02 -0.20 -0.03 0.10 0.49 0.05 -0.08 -0.45 -0.07 22 23 24 A A A Frequencies -- 1256.7602 1360.5672 1384.5994 Red. masses -- 1.0964 1.2880 1.1434 Frc consts -- 1.0203 1.4048 1.2915 IR Inten -- 0.0571 0.4206 1.3491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 -0.05 0.01 0.00 -0.01 0.00 2 6 -0.02 -0.01 -0.02 0.00 -0.06 -0.01 0.04 -0.01 0.02 3 6 0.04 0.01 -0.04 -0.04 -0.02 0.01 0.05 0.04 -0.01 4 6 -0.04 0.01 0.04 -0.04 0.02 0.01 0.05 -0.04 -0.01 5 6 0.02 -0.01 0.02 0.00 0.06 -0.01 0.04 0.01 0.02 6 6 -0.01 0.00 0.00 0.06 0.05 0.01 0.00 0.01 0.00 7 1 -0.15 0.10 -0.01 -0.36 0.21 -0.03 -0.05 0.02 0.00 8 1 0.00 -0.26 -0.04 -0.08 0.32 -0.05 -0.27 -0.03 -0.38 9 1 0.52 0.19 -0.08 0.16 0.14 -0.01 -0.18 0.00 0.01 10 1 -0.20 0.11 0.03 0.23 -0.14 0.02 -0.19 0.06 0.13 11 1 -0.01 -0.16 0.05 -0.13 -0.24 0.07 -0.40 0.05 0.15 12 1 0.15 0.10 0.01 -0.36 -0.21 -0.03 -0.05 -0.02 0.00 13 1 0.00 -0.26 0.04 -0.08 -0.32 -0.05 -0.27 0.03 -0.38 14 1 -0.52 0.19 0.08 0.16 -0.14 -0.01 -0.18 0.00 0.01 15 1 0.20 0.11 -0.03 0.23 0.15 0.02 -0.19 -0.06 0.13 16 1 0.01 -0.16 -0.05 -0.13 0.24 0.07 -0.40 -0.05 0.15 25 26 27 A A A Frequencies -- 1391.3082 1403.9097 1405.8314 Red. masses -- 1.1179 1.1936 1.1381 Frc consts -- 1.2750 1.3861 1.3253 IR Inten -- 0.0018 0.2819 0.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 2 6 -0.06 0.00 -0.02 -0.05 0.02 -0.01 0.04 0.02 0.01 3 6 -0.02 -0.02 -0.01 0.03 0.06 0.04 -0.05 0.02 0.04 4 6 0.02 -0.02 0.01 -0.03 0.06 -0.04 -0.05 -0.02 0.04 5 6 0.06 0.00 0.02 0.05 0.02 0.01 0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 7 1 -0.03 0.01 0.00 -0.01 -0.02 0.00 0.05 -0.03 0.01 8 1 0.26 0.01 0.39 0.09 -0.08 0.14 -0.07 0.01 -0.12 9 1 -0.06 0.17 0.00 0.12 -0.42 0.02 0.30 -0.36 0.01 10 1 0.01 0.05 -0.17 0.04 -0.17 0.46 0.09 0.09 -0.46 11 1 -0.42 0.05 0.16 -0.15 -0.04 0.07 -0.15 0.04 0.06 12 1 0.03 0.01 0.00 0.01 -0.01 0.00 0.05 0.03 0.01 13 1 -0.26 0.01 -0.39 -0.09 -0.08 -0.14 -0.07 -0.01 -0.12 14 1 0.06 0.17 0.00 -0.12 -0.42 -0.02 0.30 0.36 0.01 15 1 -0.01 0.05 0.17 -0.04 -0.17 -0.46 0.09 -0.09 -0.46 16 1 0.42 0.05 -0.16 0.15 -0.04 -0.07 -0.15 -0.04 0.06 28 29 30 A A A Frequencies -- 1413.3153 1419.6517 1439.4376 Red. masses -- 3.9574 2.0282 2.1860 Frc consts -- 4.6573 2.4084 2.6686 IR Inten -- 0.1450 0.5227 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.03 0.01 0.00 -0.02 -0.07 0.00 2 6 -0.06 -0.15 -0.01 0.08 0.10 0.03 -0.03 0.19 0.02 3 6 0.31 0.10 -0.05 -0.08 -0.15 -0.02 0.08 -0.05 -0.04 4 6 -0.31 0.10 0.05 -0.08 0.15 -0.02 -0.08 -0.05 0.04 5 6 0.06 -0.15 0.01 0.08 -0.10 0.03 0.03 0.19 -0.02 6 6 -0.01 0.04 0.00 -0.03 -0.01 0.00 0.02 -0.07 0.00 7 1 -0.23 0.18 -0.02 0.21 -0.13 0.02 0.16 -0.17 0.02 8 1 -0.08 -0.10 -0.06 -0.07 -0.10 -0.17 -0.02 -0.41 -0.07 9 1 -0.45 0.01 0.02 0.09 0.33 -0.03 -0.18 0.06 -0.01 10 1 0.13 -0.06 -0.18 0.34 -0.19 0.14 0.22 -0.14 -0.13 11 1 -0.02 0.09 0.00 -0.17 0.16 0.06 -0.01 -0.31 0.05 12 1 0.23 0.18 0.02 0.21 0.13 0.02 -0.16 -0.17 -0.02 13 1 0.07 -0.10 0.06 -0.07 0.11 -0.17 0.02 -0.41 0.07 14 1 0.45 0.01 -0.02 0.09 -0.33 -0.03 0.18 0.06 0.01 15 1 -0.13 -0.06 0.18 0.34 0.20 0.14 -0.22 -0.14 0.13 16 1 0.02 0.08 0.00 -0.17 -0.16 0.06 0.01 -0.31 -0.05 31 32 33 A A A Frequencies -- 1469.8562 1884.0903 3002.3896 Red. masses -- 4.0631 9.4917 1.0861 Frc consts -- 5.1720 19.8518 5.7684 IR Inten -- 0.1225 0.3880 0.0473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.22 -0.01 0.61 -0.09 0.04 0.00 0.00 0.00 2 6 0.10 -0.25 -0.01 -0.07 0.06 0.00 -0.01 -0.01 0.05 3 6 -0.02 0.04 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 4 6 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 5 6 0.10 0.25 -0.01 0.07 0.06 0.00 0.01 -0.01 -0.05 6 6 -0.13 -0.22 -0.01 -0.61 -0.10 -0.04 0.00 0.00 0.00 7 1 0.41 -0.15 0.02 0.08 0.25 0.00 -0.01 -0.01 0.00 8 1 0.00 0.25 -0.04 -0.05 0.16 -0.05 0.32 0.03 -0.21 9 1 0.06 0.04 0.00 -0.01 0.00 0.00 0.02 0.01 0.27 10 1 0.16 -0.15 0.09 0.04 -0.02 0.01 -0.08 -0.14 -0.04 11 1 -0.05 -0.19 0.08 0.04 0.10 -0.04 0.18 0.06 0.46 12 1 0.41 0.15 0.02 -0.08 0.25 0.00 0.01 -0.01 0.00 13 1 0.00 -0.25 -0.04 0.05 0.16 0.05 -0.31 0.03 0.21 14 1 0.06 -0.04 0.00 0.01 0.00 0.00 -0.02 0.01 -0.26 15 1 0.16 0.15 0.09 -0.03 -0.02 -0.01 0.08 -0.14 0.04 16 1 -0.05 0.19 0.08 -0.04 0.10 0.04 -0.18 0.06 -0.47 34 35 36 A A A Frequencies -- 3003.9829 3024.4313 3035.7100 Red. masses -- 1.0878 1.0912 1.0956 Frc consts -- 5.7836 5.8809 5.9486 IR Inten -- 1.0163 0.0365 1.1104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.06 0.01 0.00 -0.03 0.01 0.00 -0.02 3 6 0.01 -0.01 0.01 -0.02 0.03 -0.05 -0.02 0.03 -0.05 4 6 0.01 0.01 0.01 0.02 0.03 0.05 -0.02 -0.03 -0.05 5 6 0.01 -0.01 -0.06 -0.01 0.00 0.03 0.01 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.34 -0.04 0.22 -0.19 -0.02 0.13 -0.14 -0.02 0.09 9 1 -0.01 -0.01 -0.17 0.03 0.03 0.49 0.02 0.03 0.45 10 1 -0.06 -0.10 -0.03 -0.20 -0.33 -0.09 0.25 0.41 0.12 11 1 0.19 0.06 0.49 -0.08 -0.02 -0.20 0.05 0.01 0.12 12 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.35 0.04 0.23 0.19 -0.02 -0.13 -0.14 0.02 0.09 14 1 -0.01 0.01 -0.17 -0.03 0.03 -0.49 0.02 -0.03 0.45 15 1 -0.06 0.10 -0.03 0.20 -0.33 0.09 0.25 -0.41 0.12 16 1 0.19 -0.06 0.49 0.08 -0.02 0.20 0.05 -0.01 0.12 37 38 39 A A A Frequencies -- 3082.1048 3082.5780 3095.0548 Red. masses -- 1.0486 1.0495 1.0476 Frc consts -- 5.8688 5.8758 5.9124 IR Inten -- 2.8433 0.0573 0.1840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 -0.02 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.02 5 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.45 0.05 -0.34 -0.41 -0.05 0.32 0.03 0.00 -0.02 9 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.04 0.00 0.43 10 1 0.04 0.07 0.02 0.04 0.08 0.03 0.27 0.45 0.17 11 1 0.12 0.05 0.40 0.13 0.05 0.44 -0.02 -0.01 -0.06 12 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.41 -0.05 -0.32 0.45 -0.05 -0.34 -0.03 0.00 0.02 14 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.04 0.00 -0.43 15 1 0.04 -0.07 0.03 -0.04 0.07 -0.02 -0.27 0.45 -0.17 16 1 0.14 -0.05 0.44 -0.12 0.05 -0.40 0.02 -0.01 0.06 40 41 42 A A A Frequencies -- 3100.1734 3169.5121 3182.4957 Red. masses -- 1.0517 1.0739 1.0845 Frc consts -- 5.9554 6.3561 6.4716 IR Inten -- 0.2417 25.3164 11.1203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.03 -0.05 0.00 7 1 0.00 0.00 0.00 0.37 0.60 0.03 0.37 0.60 0.03 8 1 -0.02 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.01 9 1 -0.04 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.39 0.15 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.36 -0.60 0.03 -0.37 0.60 -0.03 13 1 -0.02 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.01 14 1 -0.04 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.23 -0.39 0.15 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 376.06698 392.72143 697.49887 X 1.00000 0.00019 0.00241 Y -0.00019 1.00000 0.00000 Z -0.00241 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23031 0.22055 0.12418 Rotational constants (GHZ): 4.79899 4.59547 2.58745 Zero-point vibrational energy 389003.4 (Joules/Mol) 92.97406 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 187.20 349.74 513.74 711.95 755.55 (Kelvin) 1004.45 1125.31 1203.51 1381.53 1405.37 1422.68 1475.45 1515.96 1570.62 1613.78 1635.37 1665.97 1706.39 1733.86 1761.90 1774.20 1808.20 1957.55 1992.13 2001.78 2019.91 2022.68 2033.44 2042.56 2071.03 2114.79 2710.78 4319.76 4322.06 4351.48 4367.70 4434.46 4435.14 4453.09 4460.45 4560.22 4578.90 Zero-point correction= 0.148164 (Hartree/Particle) Thermal correction to Energy= 0.153642 Thermal correction to Enthalpy= 0.154587 Thermal correction to Gibbs Free Energy= 0.119357 Sum of electronic and zero-point Energies= 0.131969 Sum of electronic and thermal Energies= 0.137447 Sum of electronic and thermal Enthalpies= 0.138392 Sum of electronic and thermal Free Energies= 0.103162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.412 20.608 74.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.135 Vibrational 94.635 14.647 8.883 Vibration 1 0.612 1.923 2.944 Vibration 2 0.659 1.774 1.780 Vibration 3 0.732 1.561 1.135 Vibration 4 0.850 1.261 0.671 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.125823D-54 -54.900239 -126.412473 Total V=0 0.177883D+14 13.250135 30.509563 Vib (Bot) 0.374688D-67 -67.426330 -155.254862 Vib (Bot) 1 0.156683D+01 0.195021 0.449052 Vib (Bot) 2 0.805498D+00 -0.093936 -0.216295 Vib (Bot) 3 0.514320D+00 -0.288766 -0.664909 Vib (Bot) 4 0.333663D+00 -0.476692 -1.097623 Vib (Bot) 5 0.305928D+00 -0.514381 -1.184407 Vib (V=0) 0.529718D+01 0.724045 1.667174 Vib (V=0) 1 0.214467D+01 0.331361 0.762987 Vib (V=0) 2 0.144806D+01 0.160788 0.370228 Vib (V=0) 3 0.121730D+01 0.085399 0.196639 Vib (V=0) 4 0.110111D+01 0.041830 0.096317 Vib (V=0) 5 0.108617D+01 0.035897 0.082655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.114893D+06 5.060293 11.651755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011219 -0.000018350 -0.000009497 2 6 0.000009262 -0.000003917 -0.000015619 3 6 0.000026697 0.000001988 0.000016887 4 6 -0.000014174 0.000018589 -0.000018999 5 6 -0.000017357 0.000018402 0.000024581 6 6 0.000004532 -0.000020106 -0.000004650 7 1 -0.000003907 0.000009063 0.000011297 8 1 0.000005046 0.000007498 -0.000011897 9 1 0.000000259 0.000002274 -0.000003894 10 1 0.000002003 0.000010180 -0.000004721 11 1 0.000011275 0.000007108 -0.000018964 12 1 0.000009444 0.000004875 0.000001741 13 1 -0.000004059 -0.000004171 0.000009476 14 1 -0.000008491 -0.000011071 0.000011961 15 1 -0.000011011 -0.000008545 0.000007737 16 1 -0.000020740 -0.000013817 0.000004561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026697 RMS 0.000012168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026609 RMS 0.000007256 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00138 0.00299 0.00762 0.01660 0.01793 Eigenvalues --- 0.03062 0.03353 0.03761 0.03779 0.04112 Eigenvalues --- 0.04161 0.04441 0.05086 0.06556 0.07576 Eigenvalues --- 0.07670 0.08429 0.08522 0.08539 0.09846 Eigenvalues --- 0.10192 0.11524 0.11674 0.16383 0.17722 Eigenvalues --- 0.18851 0.31668 0.31860 0.31957 0.32148 Eigenvalues --- 0.32277 0.32278 0.33718 0.34890 0.35291 Eigenvalues --- 0.36309 0.38227 0.42567 0.42815 0.45372 Eigenvalues --- 0.51789 0.77104 Angle between quadratic step and forces= 78.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033151 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80332 -0.00001 0.00000 0.00000 0.00000 2.80332 R2 2.52590 0.00000 0.00000 0.00000 0.00000 2.52591 R3 2.08108 -0.00001 0.00000 -0.00005 -0.00005 2.08103 R4 2.86673 0.00002 0.00000 0.00004 0.00004 2.86677 R5 2.12188 -0.00001 0.00000 -0.00004 -0.00004 2.12184 R6 2.12519 -0.00002 0.00000 -0.00007 -0.00007 2.12512 R7 2.86175 0.00003 0.00000 0.00008 0.00008 2.86183 R8 2.11970 0.00000 0.00000 0.00000 0.00000 2.11969 R9 2.11801 -0.00001 0.00000 -0.00005 -0.00005 2.11796 R10 2.86678 0.00000 0.00000 -0.00001 -0.00001 2.86677 R11 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 R12 2.11974 -0.00002 0.00000 -0.00005 -0.00005 2.11969 R13 2.80325 0.00002 0.00000 0.00007 0.00007 2.80332 R14 2.12519 -0.00002 0.00000 -0.00007 -0.00007 2.12512 R15 2.12186 -0.00001 0.00000 -0.00002 -0.00002 2.12184 R16 2.08105 -0.00001 0.00000 -0.00002 -0.00002 2.08103 A1 2.15203 0.00000 0.00000 -0.00007 -0.00007 2.15196 A2 2.01520 0.00000 0.00000 0.00004 0.00004 2.01524 A3 2.11585 0.00000 0.00000 0.00003 0.00003 2.11588 A4 1.96325 0.00000 0.00000 -0.00009 -0.00009 1.96316 A5 1.91311 0.00000 0.00000 0.00007 0.00007 1.91318 A6 1.89425 -0.00001 0.00000 -0.00006 -0.00006 1.89419 A7 1.90875 0.00000 0.00000 0.00010 0.00010 1.90885 A8 1.91292 0.00000 0.00000 0.00004 0.00004 1.91296 A9 1.86915 0.00000 0.00000 -0.00005 -0.00005 1.86911 A10 1.94397 0.00000 0.00000 -0.00015 -0.00015 1.94382 A11 1.90985 0.00000 0.00000 -0.00003 -0.00003 1.90982 A12 1.91121 0.00000 0.00000 0.00013 0.00013 1.91133 A13 1.90728 0.00000 0.00000 -0.00004 -0.00004 1.90725 A14 1.91466 0.00000 0.00000 0.00014 0.00014 1.91479 A15 1.87558 0.00000 0.00000 -0.00004 -0.00004 1.87554 A16 1.94390 0.00000 0.00000 -0.00008 -0.00008 1.94382 A17 1.91468 0.00001 0.00000 0.00012 0.00012 1.91479 A18 1.90731 0.00000 0.00000 -0.00006 -0.00006 1.90725 A19 1.91127 0.00000 0.00000 0.00006 0.00006 1.91133 A20 1.90980 0.00000 0.00000 0.00002 0.00002 1.90982 A21 1.87558 0.00000 0.00000 -0.00004 -0.00004 1.87554 A22 1.96319 -0.00001 0.00000 -0.00003 -0.00003 1.96316 A23 1.91289 0.00001 0.00000 0.00007 0.00007 1.91296 A24 1.90883 0.00000 0.00000 0.00002 0.00002 1.90885 A25 1.89422 0.00000 0.00000 -0.00003 -0.00003 1.89419 A26 1.91313 0.00000 0.00000 0.00004 0.00004 1.91318 A27 1.86919 -0.00001 0.00000 -0.00008 -0.00008 1.86911 A28 2.15192 0.00001 0.00000 0.00005 0.00005 2.15196 A29 2.11590 -0.00001 0.00000 -0.00002 -0.00002 2.11588 A30 2.01527 0.00000 0.00000 -0.00003 -0.00003 2.01524 D1 0.26876 0.00000 0.00000 0.00058 0.00058 0.26934 D2 2.39632 0.00001 0.00000 0.00069 0.00069 2.39701 D3 -1.85089 0.00000 0.00000 0.00063 0.00063 -1.85026 D4 -2.88737 0.00000 0.00000 0.00054 0.00054 -2.88683 D5 -0.75981 0.00001 0.00000 0.00065 0.00065 -0.75916 D6 1.27616 0.00000 0.00000 0.00059 0.00059 1.27675 D7 -0.01899 0.00000 0.00000 -0.00021 -0.00021 -0.01920 D8 3.13806 0.00000 0.00000 -0.00027 -0.00027 3.13779 D9 3.13796 0.00000 0.00000 -0.00017 -0.00017 3.13779 D10 0.01182 0.00000 0.00000 -0.00023 -0.00023 0.01159 D11 -0.76097 0.00000 0.00000 -0.00063 -0.00063 -0.76161 D12 1.34974 0.00000 0.00000 -0.00080 -0.00080 1.34894 D13 -2.88185 0.00000 0.00000 -0.00079 -0.00079 -2.88264 D14 -2.89101 0.00000 0.00000 -0.00072 -0.00072 -2.89173 D15 -0.78029 0.00000 0.00000 -0.00089 -0.00089 -0.78118 D16 1.27130 0.00000 0.00000 -0.00088 -0.00088 1.27042 D17 1.34800 0.00000 0.00000 -0.00074 -0.00074 1.34725 D18 -2.82448 0.00000 0.00000 -0.00091 -0.00091 -2.82539 D19 -0.77288 -0.00001 0.00000 -0.00090 -0.00090 -0.77378 D20 1.02759 0.00000 0.00000 0.00038 0.00038 1.02797 D21 -3.13667 0.00000 0.00000 0.00047 0.00047 -3.13620 D22 -1.08454 0.00000 0.00000 0.00045 0.00045 -1.08409 D23 -1.08463 0.00000 0.00000 0.00054 0.00054 -1.08409 D24 1.03430 0.00000 0.00000 0.00063 0.00063 1.03493 D25 3.08643 0.00000 0.00000 0.00061 0.00061 3.08704 D26 -3.13673 0.00000 0.00000 0.00053 0.00053 -3.13620 D27 -1.01780 0.00001 0.00000 0.00062 0.00062 -1.01718 D28 1.03433 0.00000 0.00000 0.00060 0.00060 1.03493 D29 -0.76160 0.00000 0.00000 0.00000 0.00000 -0.76161 D30 1.34727 0.00000 0.00000 -0.00001 -0.00001 1.34725 D31 -2.89168 0.00000 0.00000 -0.00005 -0.00005 -2.89173 D32 -2.88251 0.00000 0.00000 -0.00013 -0.00013 -2.88264 D33 -0.77364 0.00000 0.00000 -0.00014 -0.00014 -0.77378 D34 1.27060 0.00000 0.00000 -0.00018 -0.00018 1.27042 D35 1.34906 0.00000 0.00000 -0.00012 -0.00012 1.34894 D36 -2.82525 0.00000 0.00000 -0.00013 -0.00013 -2.82539 D37 -0.78101 0.00000 0.00000 -0.00017 -0.00017 -0.78118 D38 0.26942 0.00000 0.00000 -0.00008 -0.00008 0.26934 D39 -2.88681 0.00000 0.00000 -0.00002 -0.00002 -2.88683 D40 -1.85013 0.00000 0.00000 -0.00013 -0.00013 -1.85026 D41 1.27683 0.00000 0.00000 -0.00007 -0.00007 1.27675 D42 2.39705 0.00000 0.00000 -0.00004 -0.00004 2.39701 D43 -0.75918 0.00000 0.00000 0.00002 0.00002 -0.75916 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001324 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-2.371318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4835 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3367 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1013 -DE/DX = 0.0 ! ! R4 R(2,3) 1.517 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1228 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1246 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1217 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1208 -DE/DX = 0.0 ! ! R10 R(4,5) 1.517 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1208 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1217 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4834 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1246 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1228 -DE/DX = 0.0 ! ! R16 R(6,12) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.3025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4627 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.2295 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.4859 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.6131 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.5325 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.3636 -DE/DX = 0.0 ! ! A8 A(3,2,16) 109.6022 -DE/DX = 0.0 ! ! A9 A(8,2,16) 107.0946 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.3815 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.4265 -DE/DX = 0.0 ! ! A12 A(2,3,15) 109.504 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2793 -DE/DX = 0.0 ! ! A14 A(4,3,15) 109.7017 -DE/DX = 0.0 ! ! A15 A(9,3,15) 107.4627 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.3775 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.703 -DE/DX = 0.0 ! ! A18 A(3,4,14) 109.2808 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.508 -DE/DX = 0.0 ! ! A20 A(5,4,14) 109.4237 -DE/DX = 0.0 ! ! A21 A(10,4,14) 107.4629 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.4823 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.6004 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.3678 -DE/DX = 0.0 ! ! A25 A(6,5,11) 108.5309 -DE/DX = 0.0 ! ! A26 A(6,5,13) 109.6144 -DE/DX = 0.0 ! ! A27 A(11,5,13) 107.0965 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.2958 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.2322 -DE/DX = 0.0 ! ! A30 A(5,6,12) 115.4665 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 15.3987 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 137.2992 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -106.0483 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -165.4343 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -43.5339 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 73.1186 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.0879 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.7976 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.7917 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.6773 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -43.6006 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 77.3343 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -165.118 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.6425 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -44.7076 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 72.8401 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 77.2345 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -161.8306 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -44.2828 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 58.8766 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -179.7179 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -62.1393 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -62.1445 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 59.261 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 176.8396 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) -179.7211 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -58.3156 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 59.263 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -43.6367 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 77.1927 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -165.6808 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -165.1557 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -44.3263 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 72.8002 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 77.2956 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -161.8751 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) -44.7485 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 15.4366 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -165.402 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -106.0046 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 73.1567 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 137.3409 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -43.4978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RAM1|ZDO|C6H10|AM5713|05-Feb-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Cycl ohexane Opt AM1 from scratch||0,1|C,-0.461869741,2.0250253966,-0.96948 4495|C,0.5428174575,2.3032086589,0.0859090709|C,0.0288490437,3.2700416 098,1.1358549155|C,-0.7093046193,4.4310962567,0.5030726744|C,-1.887512 1945,3.9524915104,-0.3240689586|C,-1.5518770978,2.7745902716,-1.160984 4084|H,-0.2474627035,1.1550648556,-1.6097706263|H,0.8452008529,1.34193 85153,0.5812018386|H,-0.661593892,2.7290866791,1.835036466|H,-1.071588 8678,5.1289245729,1.3017823254|H,-2.738983977,3.6762987843,0.356694286 9|H,-2.2744092635,2.5385484286,-1.9578347888|H,-2.2472339375,4.7902965 264,-0.9793931106|H,-0.0031016478,5.0063842886,-0.1515807635|H,0.88871 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 13:49:39 2016.